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Physics Condensed Matter Materials Science

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Sunday 7 December

Materials Science

Morphology-engineered nanostructured silver- and antimony-telluride films for flexible thermoelectric generators

Ankit Kashyap, Conner Wallace, Geetu Sharma et al. (+7 more)

Harvesting low-grade heat to electricity is attractive for powering wearable electronic devices. Here, we demonstrate nW-scale thermoelectric power generation in devices from thin film assemblies of microwave-synthesized p-Sb2Te3 nanoplates and n-Ag2Te nanowires on polyvinylidene fluoride membranes. While microwave cycling is crucial for Ag2Te nanocrystal shaping, Sb2Te3 formation is sensitive to precursors and surfactant concentrations. Introducing S doping in Sb2Te3 in the 1 - 1.5 atomic percent range via thioglycolic acid during synthesis yields an up to eightfold higher power-factor, due to a fivefold increase in electrical conductivity and 25% increase in Seebeck coefficient. Our microfilm devices generate up to 33.6 mV from 5 deg C to 50 deg C thermal gradients, with 120 nW maximum power output at Delta T 30 deg C, which is sixtyfold higher than Sb2Te3 paper devices. Mechanical bending can increase device resistance by up to 125% due to diminished inter-nanostructure electronic transport. These findings provide insights for integrating synthesis, morphology engineering and device design for next-generation wearable thermoelectric systems.
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All authors Ankit Kashyap, Conner Wallace, Geetu Sharma, Collin Rowe, Mahima Sasikumar, Niraj Kumar Singh, Per Eklund, Theodorian Borca-Tasciucc, Ganpati Ramanath, Ajay Soni

Materials Science

Breaking the Boundaries of the Goldschmidt Tolerance Factor with Ethylammonium Lead Iodide Perovskite Nanocrystals

C. Meric Guvenc, Stefano Toso, Yurii P. Ivanov et al. (+4 more)

We report the synthesis of ethylammonium lead iodide (EAPbI3) colloidal nanocrystals as another member of the lead halide perovskites family. The insertion of an unusually large A-cation (274 pm in diameter) in the perovskite structure, hitherto considered unlikely due to the unfavorable Goldschmidt tolerance factor, results in a significantly larger lattice parameter compared to the Cs-, methylammonium- and formamidinium-based lead halide perovskite homologues. As a consequence, EAPbI3 nanocrystals are highly unstable, evolving to a non-perovskite delta-EAPbI3 polymorph within one day. Also, EAPbI3 nanocrystals are very sensitive to electron irradiation and quickly degrade to PbI2 upon exposure to the electron beam, following a mechanism similar to that of other hybrid lead iodide perovskites (although degradation can be reduced by partially replacing the EA+ ions with Cs+ ions). Interestingly, in some cases during this degradation the formation of an epitaxial interface between (EAxCs1-x)PbI3 and PbI2 is observed. The photoluminescence emission of the EAPbI3 perovskite nanocrystals, albeit being characterized by a low quantum yield (around 1%), can be tuned in the 664-690 nm range by regulating their size during the synthesis. The emission efficiency can be improved upon partial alloying at the A site with Cs+ or formamidinium cations. Furthermore, the morphology of the EAPbI3 nanocrystals can be chosen to be either nanocube or nanoplatelet, depending on the synthesis conditions.
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All authors C. Meric Guvenc, Stefano Toso, Yurii P. Ivanov, Gabriele Saleh, Sinan Balci, Giorgio Divitini, Liberato Manna

Materials Science

Near-Infrared Light Emitting Metal Halides: Materials, Mechanisms, and Applications

Ying Liu, Francesco Di Stasio, Chenghao Bi et al. (+4 more)

Near-Infrared (NIR) light emitting metal halides are emerging as a new generation of optical materials owing to their appealing features, which include low-cost synthesis, solution processability and adjustable optical properties. NIR emitting perovskite-based light-emitting diodes (LEDs) have reached an external quantum efficiency (EQE) over 20% and a device stability of over 10,000 h. Such results have sparked an interest in exploring new NIR metal halide emitters. In this review, we summarize several different types of NIR-emitting metal halides, including lead/tin bromide/iodide perovskites, lanthanide ions doped/based metal halides, double perovskites, low dimensional hybrid and Bi3+/Sb3+/Cr3+ doped metal halides, and assess their recent advancements. The characteristics and mechanisms of narrow-band or broadband NIR luminescence in all these materials are discussed in detail. We also highlight the various applications of NIR-emitting metal halides and provide an outlook for the field.
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All authors Ying Liu, Francesco Di Stasio, Chenghao Bi, Jibin Zhang, Zhiguo Xia, Zhifeng Shi, Liberato Manna

Materials Science

Polaron-Driven Spin Funneling through Rashba-Split Bands in Mixed-Phase Quasi-Two-Dimensional Ruddlesden-Popper Perovskites

Sushovan Sarkar, Koushik Gayen, Ashish Soni et al. (+1 more)

Metal halide perovskites (MHPs) exhibit pronounced spin-orbit coupling (SOC) as a result of their heavy metal constituents, leading to distinctive electronic properties such as Rashba type band splitting which make them promising candidates for next generation spintronic applications. Here, using circularly polarized luminescence (CPL) and polarization dependent pump-probe spectroscopy, we found that spin polarization is present across all phases of our two-dimensional (2D) Ruddlesden-Popper (RP) mixed-phase perovskites, (C6H7SNH3)2 (CH3NH3)n-1PbnI3n+1 (n=1-4), irrespective of the number of inorganic layers. The origin of these spin polarized bands is attributed to the Rashba effect. Interestingly, the highly disordered nature of this system facilitates remarkably efficient ultrafast funneling of photoexcited spin-polarized excitons from the pure 2D phase (n=1) to higher-n phases at room temperature. We demonstrate that significant polaron formation due to the inherent soft crystal lattice and higher exciton-phonon interaction is responsible for the observed spin funneling effect in mixed-phase 2D RP perovskites. Polaron act as a protective mechanism for spin-polarized excitons, preserving their spin information through the screening of omnipresent phonon-induced momentum scattering. These findings not only offer valuable guidance for the design of 2D RP perovskites with pronounced Rashba effects but also unveil a compelling class of solution-processed perovskites capable of efficient spin-preserving energy transport at room temperature.
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All authors Sushovan Sarkar, Koushik Gayen, Ashish Soni, Suman Kalyan Pal

Materials Science

Light-Emitting Diodes based on Metal Halide Perovskite and Perovskite Related Nanocrystals

Ying Liu, Zhuangzhuang Ma, Jibin Zhang et al. (+5 more)

Light-emitting diodes (LEDs) based on halide perovskite nanocrystals have attracted extensive attention due to their considerable luminescence efficiency, wide color gamut, high color purity, and facile material synthesis. Since the first demonstration of LEDs based on MAPbBr3 nanocrystals were reported in 2014, the community has witnessed a rapid development in their performances. In this review, we provide a historical perspective of the development of LEDs based on halide perovskite nanocrystals and then present a comprehensive survey of current strategies to high-efficiency lead-based perovskite nanocrystals LEDs, including synthesis optimization, ion doping/alloying and shell coating. We then review the basic characteristics and emission mechanisms of lead-free perovskite and perovskite-related nanocrystals emitters in environmentally friendly LEDs, from the standpoint of different emission colors. Finally, we cover the progress in LED applications and provide an outlook of the opportunities and challenges for future developments in this field.
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All authors Ying Liu, Zhuangzhuang Ma, Jibin Zhang, Yanni He, Jinfei Dai, Xinjian Li, Zhifeng Shi, Liberato Manna

Materials Science

Halide Perovskite-Chalcohalide Nanocrystal Heterostructures as a Platform for the Synthesis and Investigation of the CsPbCl3-CsPbI3 Epitaxial Interface

Nikolaos Livakas, Irina Skvortsova, Juliette Zito et al. (+10 more)

Halide exchange in lead-based halide perovskites has been studied extensively. While mixed Cl-Br or Br-I alloy compositions can be formed with no miscibility gaps, this is precluded for mixed Cl-I compositions, due to the large difference in Cl and I ionic radii. Here, we exploit perovskite-chalcohalide CsPbCl3-Pb4S3Cl2 heterostructures to study the Cl-I exchange and isolate new types of intermediate structures. The epitaxial interface between the Pb4S3Cl2 chalcohalide and the CsPbCl3 perovskite domain significantly influences the intermediate stages of halide exchange in the perovskite domain, leading to coexisting CsPbCl3 and CsPbI3 domains, thereby delivering segmented CsPbI3-CsPbCl3-Pb4S3Cl2 energetically favorable heterostructures, with partial iodide alloying of the CsPbCl3 domain and at the perovskite-chalcohalide interface. The I:CsPbCl3 domain between CsPbI3 and Pb4S3Cl2 enables a gradual lattice expansion across the heterostructure. This design accommodates interfacial strain, with a 5.6% mismatch at the CsPbCl3-CsPbI3 interface and a 3.4% mismatch at the perovskite-chalcohalide interface. Full halide exchange leads to CsPbI3-Pb4S3Cl2 heterostructures. Both in intermediate and fully exchanged heterostructures, the CsPbI3 domain is emissive. In the intermediate structures, the band alignment between the two perovskite domains is type-I, with carriers photogenerated in the CsPbCl3 domain quickly transferring to the CsPbI3 domain, where they can recombine radiatively.
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All authors Nikolaos Livakas, Irina Skvortsova, Juliette Zito, Yurii P. Ivanov, Aswin Asaithambi, Andrea Toma, Annick De Backer, Muhammad Imran, Sandra Van Aert, Giorgio Divitini, Ivan Infante, Sara Bals, Liberato Manna

Materials Science

Nanocrystals Heterostructures based on Halide Perovskites and Metal Sulfides

Nikolaos Livakas, Juliette Zito, Yurii P. Ivanov et al. (+4 more)

We report the synthesis of nanocrystal heterostructures composed of CsPbCl3 and PbS domains sharing an epitaxial interface. We were able to promote the growth of a PbS domain (in competition with the more commonly observed Pb4S3Cl2 one) on top of the CsPbCl3 domain by employing Mn2$^+$ ions, the latter acting most likely as scavengers of Cl$^-$ ions. Complete suppression of the Pb4S3Cl2 domain growth was then achieved by additionally selecting an appropriate sulfur source (bis(trimethylsilyl)sulfide, which also acted as scavenger of Cl$^-$ ions), and reaction temperature. In the heterostructures, emission from the perovskite domain was quenched, while emission from the PbS domain was observed, pointing to a type-I band alignment, as confirmed by calculations. These heterostructures in turn could be exploited to prepare second-generation heterostructures through selective ion exchange on the individual domains (halide ion exchange on CsPbCl3, cation exchange on PbS). We demonstrate the cases of Cl$^-$ to Br$^-$ and Pb2$^+$ to Cu$^+$ exchanges, which deliver CsPbBr3@PbS and CsPbCl3@Cu2-xS epitaxial heterostructures, respectively.
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All authors Nikolaos Livakas, Juliette Zito, Yurii P. Ivanov, Clara Otero Martínez, Giorgio Divitini, Ivan Infante, Liberato Manna

Materials Science

Does Fermi Level Alignment Hold Across Organic Interfaces? – An Investigation Using a Rotary Kelvin Probe

Masahiro Ohara, Taiyo Inoue, Yuya Tanaka et al. (+1 more)

Understanding energy level alignment at organic interfaces is crucial for optimizing the performance of organic devices. Interface dipole and band bending significantly influence carrier recombination and generation mechanisms. A method of simulating energy level alignment at metal/organic and organic/organic interfaces by assuming a thermal equilibrium model has been proposed, but its validation against experimental methods is still limited. In this study, the work function change in the $\alpha$-NPD/HAT-CN/Au interface was measured as a typical donor/acceptor system using a rotary Kelvin probe (RKP). Our findings demonstrate good agreement with simulations only at metal/organic interfaces which have "active" charge transfer. It is suggested that thermal equilibrium is not achieved simply by depositing the film under dark condition, and some treatment to supply carriers, such as exposure to UV light, is necessary for accurate evaluation. At the organic/organic interface, the the experimental results did not agree with thermal equilibrium model, highlighting the need to consider substrate-driven carrier supply and polarization effects when evaluating energy level alignment.
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All authors Masahiro Ohara, Taiyo Inoue, Yuya Tanaka, Hisao Ishii

Materials Science

Learning Thermoelectric Transport from Crystal Structures via Multiscale Graph Neural Network

Yuxuan Zeng, Wei Cao, Yijing Zuo et al. (+7 more)

Graph neural networks (GNNs) are designed to extract latent patterns from graph-structured data, making them particularly well suited for crystal representation learning. Here, we propose a GNN model tailored for estimating electronic transport coefficients in inorganic thermoelectric crystals. The model encodes crystal structures and physicochemical properties in a multiscale manner, encompassing global, atomic, bond, and angular levels. It achieves state-of-the-art performance on benchmark datasets with remarkable extrapolative capability. By combining the proposed GNN with ab initio calculations, we successfully identify compounds exhibiting outstanding electronic transport properties and further perform interpretability analyses from both global and atomic perspectives, tracing the origins of their distinct transport behaviors. Interestingly, the decision process of the model naturally reveals underlying physical patterns, offering new insights into computer-assisted materials design.
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All authors Yuxuan Zeng, Wei Cao, Yijing Zuo, Fang Lyu, Wenhao Xie, Tan Peng, Yue Hou, Ling Miao, Ziyu Wang, Jing Shi

Materials Science · Cross-listed from cond-mat.soft

Surface energy-driven crumpling transition in a thin sheet under compression

Aashna Chawla and Deepak Kumar

In our common experience, crumpling a sheet requires external compressive force and leads to a random network of folds. However, thin sheets have been theoretically predicted to spontaneously transition from a flat to a crumpled state driven by thermal fluctuations, a phenomenon that has been elusive in experiments. We report the first observation of a similar crumpling transition driven instead by surface energy. Using a sensitive experimental protocol, when we gently compress a thin polymer sheet weakly adhered to a hydrogel substrate it transitions to a self-crumpling state at a well defined critical compression independent of system details. The transition is marked by the percolation of a fold network, and a power law increase in fold density. Most remarkably, the crumpled state shows a tunable order of folds establishing the phenomenon's potential as a simple and scalable technique to do origami with extremely thin sheets.
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Materials Science · Cross-listed from cond-mat.mes-hall

Full Electrical Switching of a Freestanding Ferrimagnetic Metal for Energy-Efficient Bipolar Neuromorphic Computing

Li Liu, Peixin Qin, Xiang Wang et al. (+11 more)

Flexible electronics and neuromorphic computing face key challenges in material integration and function retention. In particular, freestanding membranes suffer from slow sacrificial layer removal and interfacial strain, while neuromorphic hardware often relies on area-intensive dual-device schemes for bipolar synaptic weights. Here, we present a universal strategy based on water-soluble Sr4Al2O7 sacrificial layers, enabling the rapid release of freestanding ferrimagnetic metal membranes, which exhibit deterministic spin-orbit torque switching characteristics with well-preserved perpendicular magnetic anisotropy and are potential for next-generation ultrafast information technology. Extending this approach, we realize single-device ferrimagnetic synapses exhibiting intrinsic bipolar resistive switching. When implemented in a ResNet-18 architecture, these devices achieve 92% accuracy on CIFAR-10 - comparable to floating-point software models - while halving device counts relative to differential-pair implementations. These results establish a scalable platform linking flexible spintronics with compact, high-performance neuromorphic systems, offering foundational advances for next-generation electronics and brain-inspired hardware.
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All authors Li Liu, Peixin Qin, Xiang Wang, Xiaobo She, Shaoxuan Zhang, Xiaoning Wang, Hongyu Chen, Guojian Zhao, Zhiyuan Duan, Ziang Meng, Qinghua Zhang, Qiong Wu, Yu Liu, Zhiqi Liu

Materials Science

Freestanding Thin-Film Materials

Li Liu, Peixin Qin, Guojian Zhao et al. (+7 more)

Freestanding thin films, a class of low-dimensional materials capable of maintaining structural integrity without substrates, have emerged as a forefront research focus. Their unique advantages-circumventing substrate clamping, liberating intrinsic material properties, and enabling cross-platform heterogeneous integration-underpin this prominence. This review systematically summarizes core fabrication techniques, including physical delamination (e.g., laser lift-off, mechanical exfoliation) and chemical etching, alongside associated transfer strategies. It further explores the induced strain modulation mechanisms, extreme mechanical properties and interface decoupling effects enabled by these films. Representative case studies demonstrate breakthrough applications in flexible/ultrathin electronics, ultrahigh-sensitivity sensors and the exploration of novel quantum states. Critical challenges regarding scalable fabrication, precise interface control, and long-term stability are analyzed, concluding with prospects for emerging applications in bio-inspired intelligent devices, quantum precision sensing, and brain-inspired neural networks.
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All authors Li Liu, Peixin Qin, Guojian Zhao, Zhiyuan Duan, Jingyu Li, Sixu Jiang, Xiaoyang Tan, Xiaoning Wang, Ziang Meng, Zhiqi Liu

Saturday 6 December

Materials Science

Doping induced magnetism and half-metallicity in nanoribbons of quartic dispersion materials

Emin Aliyev, Arash Mobaraki, Hâldun Sevinçli et al. (+1 more)

Two-dimensional (2D) quartic dispersion materials are known to develop magnetization upon doping. Here we conduct a systematic investigation of magnetization in hole-doped quartic dispersion materials (GaS, InSe, TiO$_{2}$), focusing on the effects of structural confinement from 2D monolayers to quasi-one-dimensional nanoribbons (NRs). Upon hole doping, these NRs develop itinerant magnetization across a broad range of carrier densities and display half-metallic behavior. The spin-polarization energies ($E_{sp}$) of these NRs enhance remarkably relative to their 2D counterparts, with maximum increase being in the case of TiO$_{2}$ from 31 to 103 meV/carrier. The $E_{sp}$ strongly depends on the degree of localization of the magnetic moments along the width of NRs, which is determined by edge passivation and ribbon width. Strong deformation of the topmost valence bands at higher dopings indicates deviation from the Stoner mechanism.
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All authors Emin Aliyev, Arash Mobaraki, Hâldun Sevinçli, Seymur Jahangirov

Materials Science

Chemical Vapor Deposition of Nitrides by Carbon-free Brominated Precursors

Stefano Leone, Teresa Duarte, Hanspeter Menner et al. (+6 more)

The epitaxial growth of group 13-nitride semiconductors (GaN, AlN, and AlGaN alloys) for the mass production and fabrication of high-frequency and high-power devices relies on metal-organic chemical vapor deposition (MOCVD) using metal-organic molecules, also called precursors. While this growth method ensures high productivity and low operation costs compared to other methods, its most significant disadvantage lies in the presence of carbon atoms in the precursors, which are unavoidably incorporated into the epitaxial layers and hamper the performance of most types of fabricated devices. Carbon-free precursors for the CVD process could enhance the performance of high-frequency and high-power nitride-based devices while maintaining growth capability in industrial equipment. In this work, we implement gallium- and aluminum-brominated precursors, which contain no carbon atoms, to grow GaN and AlN layers in an industrial CVD system. We compare the results of this alternative CVD process with the conventional method using trimethyl precursors through several characterization techniques, indicating a clear reduction in optically active carbon-related defects.
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All authors Stefano Leone, Teresa Duarte, Hanspeter Menner, Jannik Richter, Lutz Kirste, Sven Maegdefessel, Felix Hoffmann, Byeongchan So, Ruediger Quay

Materials Science

Interplay of Ferromagnetic and Antiferromagnetic Interactions in Epitaxial Co$_3$ZnN

Sita Dugu, Sharad Mahatara, Corlyn E Regier et al. (+4 more)

Antiperovskite nitrides with the general formula M$_3$N have attracted significant attention due to their tunable electronic and magnetic properties. Among them are many cobalt-based compounds predicted to exhibit high thermodynamic stability and intriguing magnetic behavior. Here, we report the synthesis and magnetic characterization of epitaxial Co$_3$ZnN thin films grown by radio frequency sputtering on SrTiO$_3$ (STO) and MgO substrates. X-ray diffraction confirms phase-pure (00l)-oriented films with cube-on-cube epitaxy on STO, with a c-lattice parameter of 3.752 angstroms. Magnetic measurements reveal clear hysteresis at 2 K with a coercive field of ~ 0.12 T and a small net moment of 0.11 ${\mu}_B$/f.u., suggesting either a canted antiferromagnetic (AFM) or ferrimagnetic (FiM) configuration. Temperature-dependent magnetization measurements show a transition near 25 K, with strong AFM interactions (Curie-Weiss $\Theta$ = -80.6 K) at high temperatures and short-range ferromagnetic correlations ($\Theta$ = +9.7 K) emerging near the transition. Complementary density functional theory (DFT) and Monte Carlo simulations indicate a ferromagnetic (FM) ground state, with the FM-AFM energy difference decreasing systematically with increasing supercell size, consistent with competition between FM and AFM/FiM interactions. These results highlight Co$_3$ZnN as a magnetically complex antiperovskite nitride with competing exchange interactions.
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All authors Sita Dugu, Sharad Mahatara, Corlyn E Regier, James R Neilson, Stephan Lany, Rebecca W. Smaha, Sage R Bauers

Materials Science · Cross-listed from physics.optics

Giant optical anisotropy and visible-frequency epsilon-near-zero in hyperbolic van der Waals MoOCl2

Georgy Ermolaev, Adilet Toksumakov, Aleksandr Slavich et al. (+13 more)

The realization of extreme optical anisotropy is foundational to nanoscale light manipulation. Van der Waals (vdW) crystal MoOCl2 has emerged as a promising candidate for this quest, hosting hyperbolic plasmon polaritons in the visible and near-infrared wavelengths. However, the fundamental anisotropic dielectric tensor governing this behavior has remained elusive. Here, we resolve this problem by providing the first experimental determination of the full dielectric tensor of hyperbolic vdW MoOCl2. Via spectroscopic ellipsometry, Mueller matrix, and reflectance measurements, we quantify the material's optical duality: a metallic optical response ({\epsilon}_1 < 0) along the crystallographic a-axis and a dielectric response ({\epsilon}_1 > 0) along the orthogonal directions. This dichotomy drives an epsilon-near-zero (ENZ) condition at \approx 512 nm and results in giant in-plane birefringence of \delta n \approx 2.2 for MoOCl2. As a result, our work provides the critical missing experimental parameters for MoOCl2, establishing it as a benchmark hyperbolic and ENZ material.
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All authors Georgy Ermolaev, Adilet Toksumakov, Aleksandr Slavich, Anton Minnekhanov, Gleb Tselikov, Arslan Mazitov, Ivan Kruglov, Gleb Tikhonowski, Mikhail Mironov, Ilya Radko, Dmitriy Grudinin, Andrey Vyshnevyy, Zdeněk Sofer, Aleksey Arsenin, Kostya S. Novoselov, Valentyn Volkov

Materials Science · Cross-listed from cond-mat.supr-con

Robust Superconductivity and High Upper Critical Fields in Epitaxial cubic W2N Thin Films

Aditya Singh, Arnaud le Febvrier, Sanath Kumar Honnali et al. (+5 more)

Transition Metal Nitrides are a versatile class of materials, combining chemical robustness, high hardness, and superconducting behaviour with critical temperatures between 2 to 10 K. While several binary TMNs have been explored, superconductivity in stoichiometric W2N has remained largely unexplored. Here, we report on superconducting thin films of stoichiometric W2N, demonstrating a distinctly high upper critical field of 8.5 T, uncommon among binary TMNs. This robust superconducting response under high magnetic fields highlights the technological relevance of W2N for integrated quantum and cryogenic electronic platforms. Overall, these results position stoichiometric W2N as a promising addition to the TMN superconducting landscape, opening new avenues for functional materials design based on chemically stable and mechanically resilient nitrides.
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All authors Aditya Singh, Arnaud le Febvrier, Sanath Kumar Honnali, Abhisek Mishra, Grzegorz Greczynski, Subhankar Bedanta, Per Eklund, Ajay Soni

Materials Science

Robust and tunable Floquet altermagnets in sliding A-type antiferromagnetic bilayers

Zhe Li, Lijuan Li, Mengxue Guan et al. (+1 more)

Arranging the stacking orders of A-type antiferromagnetic (A-AFM) bilayers offers a practical pathway to realizing two-dimensional altermagnets. Previous proposals, however, rely on stringent symmetry constraints, including layer groups and stacking registries. In this work, we demonstrate that circularly polarized light (CPL) irradiation breaks time-reversal symmetry, enabling altermagnetism without these restrictions. Our comprehensive symmetry analysis reveals that inversionsymmetric A-AFM bilayer building blocks can host altermagnetism that is robust against stacking slides and variations in illumination direction, with rich and continuously tunable symmetry representations. Using bilayer MnBi$_2$Te$_4$ as a case study, we show that out-of-plane CPL stabilizes distinct $f$-wave or $p$-wave altermagnetic states in forward stacking, while reverse stacking manifests an even-odd parity conversion of altermagnetism based upon specific sliding configurations. These revealments broaden the scope of altermagnet design in inversion-symmetric A-AFM bilayers and establish CPL as a versatile control knob for engineering altermagnetic symmetries.
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All authors Zhe Li, Lijuan Li, Mengxue Guan, Sheng Meng

Materials Science · Cross-listed from cond-mat.mes-hall

Interface controlled Berry phase and anisotropic spin-charge conversion in altermagnet-topological insulator bilayers

Juhi Singh and Narayan Mohanta

We propose an altermagnet-topological insulator bilayer as a platform to engineer Berry phase driven spin-charge responses using an interfacial buffer layer. Using a momentum-space lattice model and linear-response theory, we investigate a $d$-wave altermagnet coupled to a topological insulator and highlight the crucial role of spin-flip tunneling in shaping its electronic and transport properties. Interfacial hybridization strongly modifies the band structure, leading to anisotropic Rashba-Edelstein and Hall responses. The spin-flip component of the coupling induces an inverse $d$-wave spin texture in the altermagnetic bands, signaling the onset of an altermagnetic topological phase. This coupling also renders the Rashba-Edelstein effect strongly in-plane anisotropic, enhancing the transverse response relative to ferromagnetic or antiferromagnetic analogues. These results establish interfacial spin-flip tunneling as a practical control knob for direction-sensitive, stray-field-free spin-charge conversion in correlated topological heterostructures.
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Materials Science · Cross-listed from cs.AI

GENIUS: An Agentic AI Framework for Autonomous Design and Execution of Simulation Protocols

Mohammad Soleymanibrojeni, Roland Aydin, Diego Guedes-Sobrinho et al. (+4 more)

Predictive atomistic simulations have propelled materials discovery, yet routine setup and debugging still demand computer specialists. This know-how gap limits Integrated Computational Materials Engineering (ICME), where state-of-the-art codes exist but remain cumbersome for non-experts. We address this bottleneck with GENIUS, an AI-agentic workflow that fuses a smart Quantum ESPRESSO knowledge graph with a tiered hierarchy of large language models supervised by a finite-state error-recovery machine. Here we show that GENIUS translates free-form human-generated prompts into validated input files that run to completion on $\approx$80% of 295 diverse benchmarks, where 76% are autonomously repaired, with success decaying exponentially to a 7% baseline. Compared with LLM-only baselines, GENIUS halves inference costs and virtually eliminates hallucinations. The framework democratizes electronic-structure DFT simulations by intelligently automating protocol generation, validation, and repair, opening large-scale screening and accelerating ICME design loops across academia and industry worldwide.
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All authors Mohammad Soleymanibrojeni, Roland Aydin, Diego Guedes-Sobrinho, Alexandre C. Dias, Maurício J. Piotrowski, Wolfgang Wenzel, Celso Ricardo Caldeira Rêgo

Materials Science

Measuring the buried interphase between solid electrolytes and lithium metal using neutrons

Andrew S. Westover, Katie L. Browning, Antonino Cannavo et al. (+6 more)

Interfaces are the key to next generation high energy batteries including solid state Li metal batteries. In solid state batteries, the buried nature of solid solid electrolyte electrode interfaces makes studying them difficult. Neutrons have significant potential to non destructively probe these buried solid solid interfaces. This work presents a comparative study using both neutron depth profiling (NDP) and neutron reflectometry (NR) to study a model lithium metal-lithium phosphorus oxynitride (LiPON) solid electrolyte system. In the NDP data, no distinct interphase is observed at the interface. NR shows a difference between electrodeposited, and vapor deposited LiPON -Li interfaces but finds both are gradient interphases that are less than 30 nm thick. Additional simulations of the LiPON-Li2O-Li system demonstrate that NDP has an excellent resolution in the 50 nm-1 mm regime while NR has an ideal resolution from 0.1 - 200 nm with different sample requirements. Together NDP and NR can provide a complementary understanding of interfaces between Li metal and solid electrolytes across relevant length scales.
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All authors Andrew S. Westover, Katie L. Browning, Antonino Cannavo, Ralph Gilles, Jiri Vacik, James F. Browning, Neelima Paul, Giovanni Ceccio, Vasyl Lavrentiev

Materials Science · Cross-listed from quant-ph

Mitigating the Transition of SiV$^-$ in Diamond to an Optically Dark State

Manuel Rieger, Rubek Poudel, Tobias Waldmann et al. (+7 more)

Negatively charged silicon vacancy centers in diamond (SiV$^-$) are promising for quantum photonic technologies. However, when subject to resonant optical excitation, they can inadvertently transfer into a zero-spin optically dark state. We show that this unwanted change of charge state can be quickly reversed by the resonant laser itself in combination with static electric fields. By defining interdigitated metallic contacts on the diamond surface, we increase the steady-state SiV$^-$ photoluminescence under resonant excitation by a factor $\ge3$ for most emitters, making it practically constant for certain individual emitters. We electrically activate single \sivs near the positively biased electrode, which are entirely dark without applying local electric fields. Using time-resolved 3-color experiments, we show that the resonant laser not only excites the SiV$^-$, but also creates free holes that convert SiV$^{2-}$ to SiV$^-$ on a timescale of milliseconds. Through analysis of several individual emitters, our results show that the degree of electrical charge state controllability differs between individual emitters, indicating that their local environment plays a key role. Our proposed electric-field-based stabilization scheme enhances deterministic charge state control in group-IV color centers and improves its understanding, offering a scalable path toward quantum applications such as entanglement generation and quantum key distribution.
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All authors Manuel Rieger, Rubek Poudel, Tobias Waldmann, Lina M. Todenhagen, Stefan Kresta, Nori N. Chavira Leal, Viviana Villafañe, Martin S. Brandt, Kai Müller, Jonathan J. Finley

Materials Science · Cross-listed from cond-mat.mes-hall

Quantum Spin Hall Effect and Su-Schrieffer-Heeger Model Implementation in Novel C3N-based Dumbbell Morphologies

Deep Mondal, Arka Bandyopadhyay, Atanu Nandy et al. (+1 more)

Two-dimensional carbon nitride materials have been the center of attention for their diverse usage in energy harvesting, environmental remediation and nanoelectronic applications. A broad range of utilities with decent synthetic plausibility have made this family a sweet spot to dive into, whereas the underlying analytical aspects are yet to have prominence. Recently, using the machinaries of first principles, we reported a family of six different structures C3NX with a unique dumbbell-shaped morphology, functionalizing the recently synthesized monolayer of C3N. Here we have critically explored the non-trivial topological phases of the semimetallic Dumbbell C3NX sheets and nanoribbons. Spin-orbit coupling induced gap across the Fermi level, its subsequent tuning via an external electric field, portrayal of band inversion from the Berry curvature distribution and the evaluation of topological index using the Wannier charge center (WCC) firmly establishes the traces of topological footprint. The real space decimation scheme and Green function technique evaluate the underlying spectral information with corresponding transport characteristics. Fascinating features of these quasi-1D systems are observed utilizing the Su-Schrieffer-Heeger (SSH) model where different twisted phases reveal distinct topological signatures even in a low atomic mass system like DB C4N.
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All authors Deep Mondal, Arka Bandyopadhyay, Atanu Nandy, Debnarayan Jana

Materials Science · Cross-listed from cond-mat.mes-hall

Effect of Spin-Orbit Coupling on Anomalous Quantum Oscillations in InAs/GaSb Quantum Wells

Xinlong Du, Chao Wang, Bo Ying et al. (+1 more)

We theoretically study the effect of spin-orbit coupling (SOC) on anomalous quantum oscillations in InAs/GaSb quantum wells. By comparing different cases, we show that SOC induces two opposing effects on anomalous quantum oscillations: it suppresses the oscillations in the clean case, while enhancing them in the disordered case. Using an effective model, we analyze in detail the origins of anomalous oscillations in both clean and disordered cases. Based on these origins, we explain why SOC suppresses or enhances the anomalous oscillations in different cases, thereby extending the understanding of the conventional theory. Moreover, in the disordered case, SOC can induce a phase shift of the anomalous oscillations. We further identify a parameter window where the anomalous oscillations are significantly enhanced in the presence of both disorder and SOC. These results provide a theoretical basis for understanding the role of SOC in anomalous quantum oscillations.
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All authors Xinlong Du, Chao Wang, Bo Ying, Juntao Song

Materials Science

Rewritable Complementary Nanoelectronics Enabled by Electron-Beam Programmable Ambipolar Doping

Qing Lan, Wenqing Song, Siyin Zhu et al. (+13 more)

The ability to reversibly and site-selectively tune ambipolar doping in a single semiconductor is crucial for reconfigurable electronics beyond silicon, but remains highly challenging. Here, we present a rewritable architecture based on electron-beam programmable field-effect transistors (FETs). Using WSe$_2$ as a model system, we demonstrate electron-beam-induced doping that enables reversible, precisely controlled carrier modulation exceeding $10^{13}$ cm$^{-2}$. The in-situ writing, erasing, and rewriting of ambipolar doping of nanoscale patterns was directly visualized by scanning microwave impedance microscopy. This mask-free, lithography-compatible approach can achieve precise band engineering within individual channels, yielding near-ideal subthreshold swings (~ 60 mV/dec) and finely tunable threshold voltages for both carrier types without specialized contact engineering. These capabilities allow on-demand realization of high performance logic, including CMOS inverters with high voltage gains and low power consumption, as well as NAND-to-NOR transitions on the same device via direct polarity rewriting. Our platform offers a scalable and versatile route for rapid prototyping of complementary electronics.
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All authors Qing Lan, Wenqing Song, Siyin Zhu, Yi Zhou, Lu Wang, Junjie Wei, Jiaqi Liu, Zejing Guo, Takashi Taniguchi, Kenji Watanabe, Hai Huang, Jingli Wang, Xiaodong Zhou, Alex Zettl, Jian Shen, Wu Shi

Materials Science

Resistance of refractory high-entropy alloys to ultrafast laser irradiation

Nikita Medvedev

Response of refractory high-entropy alloys MoNbTaVW and HfNbTaTiZr to ultrafast laser radiation is modelled with the hybrid code XTANT-3, combining tight-binding molecular dynamics with the transport Monte Carlo and Boltzmann equation. A two-temperature state with elevated electronic temperature and a cold atomic lattice is studied. The parameters of the electronic system in such a state are evaluated: electronic heat capacity, thermal conductivity, and electron-phonon coupling parameter with the electronic temperatures up to ~25,000 K. It is also demonstrated that the two refractory alloys do not show signs of nonthermal melting up to the deposited doses of ~10 eV/atom, making them more radiation resistant than the Cantor alloy or stainless steel. These results suggest that heavy-element high-entropy alloys are more radiation resistant than those containing only lighter elements. Damage in irradiated HfNbTaTiZr starts with the selective diffusion of Ti atoms, forming a transient superionic-like state.
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Materials Science

Scale-robust Low Resistance Transport in Atomic Layer Deposited Topological Semimetal Wafers on Amorphous Substrate

Dong-Hyun Lim, Young-Min Song, Yeji Kim et al. (+8 more)

As data-centric computing advances, energy-efficient interconnects are increasingly critical for AI-driven systems. Traditional metal conductors face severe limitations at nanoscale due to increased resistivity from surface scattering. In response, this study demonstrates the first wafer-scale realization of an amorphous topological semimetal, tantalum phosphide (TaP), grown directly on amorphous SiO2 substrates (without any seed layers) using low-temperature atomic layer deposition (ALD). The resulting TaP films exhibit unconventional resistivity scaling: decreasing resistivity with decreasing thickness, reaching 227 micro-ohm cm at ~2.3 nm film thickness. This behavior, observed without crystalline order or seed layers, indicates dominant surface conduction and establishes ALD-TaP as a promising candidate for back-end-of-line integration. The films also show excellent conformality, stoichiometry control, and thermal stability up to 600 degree C. A two-channel conduction model confirms surface-dominated transport in ultrathin regimes, further supported by enhanced conductivity in multi-stacked configurations. These findings highlight the potential of amorphous topological semimetals for future high-density, low-power electronic interconnects and expand the applicability of ALD for integrating novel quantum materials at scale.
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All authors Dong-Hyun Lim, Young-Min Song, Yeji Kim, Ae Rim Choi, Hyun-Mi Kim, Hyeongkeun Kim, Sujin Kwon, Bonggeun Shong, Justin Shih, Asir Intisar Khan, Il-Kwon Oh

Friday 5 December

Materials Science · Cross-listed from cs.DL

Expert-Grounded Automatic Prompt Engineering for Extracting Lattice Constants of High-Entropy Alloys from Scientific Publications using Large Language Models

Shunshun Liu, Talon R. Booth, Yangfeng Ji et al. (+2 more)

Large language models (LLMs) have shown promise for scientific data extraction from publications, but rely on manual prompt refinement. We present an expert-grounded automatic prompt optimization framework that enhances LLM entity extraction reliability. Using high-entropy alloy lattice constant extraction as a testbed, we optimized prompts for Claude 3.5 Sonnet through feedback cycles on seven expert-annotated publications. Despite a modest optimization budget, recall improved from 0.27 to > 0.9, demonstrating that a small, expert-curated dataset can yield significant improvements. The approach was applied to extract lattice constants from 2,267 publications, yielding data for 1,861 compositions. The optimized prompt transferred effectively to newer models: Claude 4.5 Sonnet, GPT-5, and Gemini 2.5 Flash. Analysis revealed three categories of LLM mistakes: contextual hallucination, semantic misinterpretation, and unit conversion errors, emphasizing the need for validation protocols. These results establish feedback-guided prompt optimization as a low-cost, transferable methodology for reliable scientific data extraction, providing a scalable pathway for complex LLM-assisted research tasks.
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All authors Shunshun Liu, Talon R. Booth, Yangfeng Ji, Wesley Reinhart, Prasanna V. Balachandran

Materials Science · Cross-listed from nucl-ex

Enhanced nuclear fusion in the sub-keV energy regime

Micah. E. Karahadian, Matthew Colborne, Arun Persaud et al. (+2 more)

Nuclear fusion requires overcoming or traversing a repulsive Coulomb barrier of hundreds of kiloelectronvolts, rendering the probability of fusion at sub-keV energies vanishingly small. Yet in condensed matter, the electronic and structural environment of reacting nuclei can profoundly alter fusion rates. Here we demonstrate that deuterium-deuterium fusion within metallic foils exhibits a pronounced enhancement and reaction yield plateau below energies of 2.5 keV- contrary to the expected exponential suppression with decreasing energy. Using a dual-chamber platform that combines electrochemical deuterium loading with ion-beam bombardment, we show that fusion yields in palladium and titanium hydrides are enhanced by over 10^18 compared to theoretical bare-nucleus fusion rates. These results demonstrate that access to low-energy fusion processes can be governed by materials degrees of freedom. This materials-driven fusion regime establishes a reproducible, tunable framework for studying and ultimately engineering nuclear reactions in solids. While the reaction rates reported here are low, these insights into materials-modulated fusion processes offer a potential foundation for understanding how condensed-matter environments could influence future fusion-energy concepts.
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All authors Micah. E. Karahadian, Matthew Colborne, Arun Persaud, Thomas Schenkel, Jeremy N. Munday

Materials Science

Polarons from first principles

Zhenbang Dai, Jon Lafuente-Bartolome and Feliciano Giustino

This article reviews recent theoretical developments in the ab initio study of polarons in materials. The polaron is an emergent quasiparticle that arises from the interaction between electrons and phonons in solids, and consists of an electron or a hole accompanied by a distortion of the crystal lattice. Recent advances in experiments, theory, and computation have made it possible to investigate these quasiparticles with unprecedented detail, reigniting the interest in this classic problem of condensed matter physics. Recent theoretical and computational advances include ab initio calculations of polaron spectral functions, wavefunctions, lattice distortions, and transport and optical properties. These developments provide new insight into polaron physics, but they have evolved somewhat independently from the earlier effective Hamiltonian approaches that laid the foundation of the field. This article aims to bridge these complementary perspectives by placing them within a single unified conceptual framework. To this end, we start by reviewing effective Hamiltonians of historical significance in polaron theory, ab initio techniques based on density functional theory, and many-body first-principles approaches to polarons. After this survey, we outline a general field-theoretic framework that bridges between these diverse approaches to polaron physics. For completeness, we also review recent progress in the study of exciton polarons and self-trapped excitons and their relations to polarons. Beyond the methodology, we discuss recent applications to several classes of materials that attracted attention in the context of polaron physics.
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