Mesoscale and Nanoscale Physics
Thermal Stability of Encapsulated Molecular Structures with Extended OH-Hydrogen-Bond Chains
Alexander V. Savin
Using a coarse-grained model, we performed numerical simulations of the dynamics of linear molecular chains adsorbed on a flat substrate (on the surface of an h-BN
crystal). It is shown that molecules containing benzene rings and hydroxyl groups in their structure can form stable hydrogen-bond chains OH$\cdots$OH$\cdots$OH. Such chains can be formed by phenol C$_6$H$_5$OH, 4-phenylphenol C$_6$H$_5$–C$_6$H$_4$OH, paracetamol CH$_3$C(O)NHC$_6$H$_4$OH, and 4-hydroxybenzanilide C$_6$H$_5$C(O)NHC$_6$H$_4$OH molecules. The dissociation of these chains occurs at temperatures above $T_1=190$, 240, 300, and 400K, respectively. Coating such molecular systems with a hexagonal boron nitride sheet (their van der Waals encapsulation) significantly enhances their thermal stability. Such encapsulated molecular structures retain hydrogen-bond chains up to temperatures of $T_2=470$, 800, 880, and 1140K, respectively. The simulations allow us to conclude that h-BN-encapsulated chains of these molecules can be used to create anhydrous
proton-exchange membranes capable of operating at high temperatures. The most promising are encapsulated chains of paracetamol and 4-hydroxybenzanilide molecules.
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Mesoscale and Nanoscale Physics · Cross-listed from cond-mat.mtrl-sci
Moiré Topology in Twisted Structures with Noncollinear Spin-Orbit Coupling
Xilong Xu, Liangtao Peng, Shaffique Adam et al. (+1 more)
Moiré superlattices provide a powerful platform for flat bands and correlated topological phases, yet most established examples rely on valley-contrasting Berry
curvature in hexagonal
lattices. Here, we propose a different route to achieve topological moiré minibands based on noncollinear
spin orbit coupling in centrosymmetric type II SOC bilayers. Interlayer hybridization opens local pseudogaps and produces sharply localized Berry
curvature, which twisting reconstructs into isolated topological minibands without requiring valley degrees of freedom or hexagonal
symmetry. We demonstrate this mechanism in tetragonal Dresselhaus-SOC HgI2, where a Lieb-like moiré potential yields topological flat bands. To improve miniband isolation, we develop a physics-informed machine-learning surrogate that identifies stronger SOC as a key design principle and guides the replacement of Hg by Pb. The resulting PbI2 minibands are narrower and better isolated, supporting correlation-driven magnetism and tunable
quantum spin Hall and Chern insulating phases, thereby providing an optimized material realization for experimental exploration.
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All authors Xilong Xu, Liangtao Peng, Shaffique Adam, Li Yang
Mesoscale and Nanoscale Physics · Cross-listed from cond-mat.supr-con
Quantum interference between vortex- and impurity-bound states boosts thermoelectricity
Erik Haatuft and Jacob Linder
Thermoelectric effects in
superconductors are generally suppressed by the approximate particle-hole
symmetry of the quasiparticle spectrum, but can become pronounced near defects that host particle-hole asymmetric bound states. Here, we investigate how the local thermoelectric response is modified when multiple
vortices or nonmagnetic impurities are brought into proximity. Using a
lattice Bogolioubov-de Gennes approach combined with linear-response tunneling theory, we calculate the spatially resolved density of states and Seebeck coefficient in $s$- and $d$-wave
superconductors. We find that the thermoelectric response can be strongly enhanced when spatially extended defect-induced states overlap. For
vortices, this enhancement persists beyond the immediate core regions and originates from interference between
vortex-bound states. For impurities, the thermoelectric response exhibits a comparable dependence on impurity separation in the $s$- and $d$-wave cases, although the associated spectral reconstruction is considerably more localized in the $s$-wave
superconductor. Our results show that the spatial extent and interference of defect-induced quasiparticle states provide a means of controlling local thermoelectricity in inhomogeneous
superconductors, with potential relevance for cryogenic thermoelectric sensing and energy conversion.
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Mesoscale and Nanoscale Physics · Cross-listed from cond-mat.str-el
Geometric Ginzburg-Landau theory of charge ordering and commensurability
Aneesh Agarwal, Rutvij Gholap, Mohammad Saeed Bahramy et al. (+1 more)
The concept of
quantum geometry has recently led to reinvigorated insights in a wide range of fields including physical responses, superconductivity, and optical transitions, with effects most pronounced in systems with nearly flat dispersion. Here, we show that it plays an essential role in charge density wave formation (CDW) – an important physical phenomenon that is responsible for driving various sharp changes in material transport properties including metal-
insulator transitions. We derive an effective Ginzburg-Landau theory including uncharted contributions and, as a highlight, discover a general criterion for both CDW formation and commensurability transitions where underlying electron-
phonon interactions manifest purely as electronic
quantum geometric enhancements/suppressions. We
benchmark our framework in a class of transition-metal dichalcogenides and resolve a longstanding puzzle where well-established purely kinetic CDW criteria fail in describing the correct ordering wavevector. Besides rendering robust criteria and fundamental insights that are immediately relevant to several experimental charge ordering systems, our theory can also be applied directly to other
phonon-mediated phases such as superconductivity, and can be used as an important tool to explore the interplay between various such states. More generally, our framework provides a recipe for investigating the role of
quantum geometry in phase transitions.
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All authors Aneesh Agarwal, Rutvij Gholap, Mohammad Saeed Bahramy, Robert-Jan Slager
Mesoscale and Nanoscale Physics
Symplectic Hopf Insulator: Delicate Topology in Bosonic Bogoliubov-de Gennes Systems
Isaac Tesfaye and Giandomenico Palumbo
Recent advances in topological phases have highlighted the role of symplectic (Krein-space)
topology in the classification of bosonic Bogoliubov-de Gennes (BBdG) systems. In this work, we construct a BBdG realization of Hopf
topology, which we dub the symplectic Hopf
insulator, starting from a microscopic Bose-Hubbard generalization of the Moore-Ran-Wen model with weak on-site interactions treated within a Bogoliubov approximation. The resulting BBdG system admits a symplectic Hopf invariant, which we show to be integer-quantized for isolated bands. We establish that this
topology is intrinsically delicate, requiring exactly two bosonic modes per unit
cell, while remaining robust against weak interactions over a range of mass parameters. Upon terminating the three-dimensional
insulator at a boundary, we find topologically protected in-gap surface states at finite excitation energy, whose protection is itself delicate. Our results establish the symplectic Hopf
insulator as a robust yet delicate topological phase in weakly interacting bosonic systems lying beyond the tenfold-way classification.
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Mesoscale and Nanoscale Physics
Hydrodynamic magnetotransport in a GaAs Corbino geometry
A. D. Levin, A. S. Jaroshevich, Z. D. Kvon et al. (+5 more)
We report the observation of positive magnetoresistance in high-mobility GaAs Corbino devices. Over a broad intermediate-temperature range, the resistance exhibits a quadratic dependence on perpendicular
magnetic field. We analyze the data within hydrodynamic theories of magnetotransport in the Corbino geometry, which describe the crossover between the diffusive and viscous regimes, including finite-slip boundary conditions appropriate for current-penetrable contacts. The extracted relaxation rates are consistent with an approximately $T^2$ temperature dependence of the electron-electron scattering contribution. The extracted viscous relaxation parameters are consistent with those obtained from Hall-bar measurements. Comparison with theory indicates that the observed magnetoresistance is predominantly governed by the bulk hydrodynamic response, while finite slip modifies the Stokes–Ohm crossover quantitatively and the field-dependent boundary voltage provides a separate correction. These results show that Corbino magnetotransport can serve as a complementary bulk-sensitive probe of viscous electron flow.
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All authors A. D. Levin, A. S. Jaroshevich, Z. D. Kvon, V. A. Chitta, M. S. Aksenov, D. V. Dmitriev, A. K. Bakarov, G. M. Gusev
Mesoscale and Nanoscale Physics
Phonon-Bottleneck-Governed Ultrafast Hot-Carrier Super-Diffusion in Transition Metal Dichalcogenides
Yuwei Zhang, Dongyang Wan, Tao Zhou et al. (+3 more)
Two-dimensional transition metal dichalcogenides (TMDCs) are promising for low-power optoelectronics, yet their operational speed is widely considered constrained by low room-temperature mobilities and carrier transit delays. Here, by combining on-chip terahertz optoelectronic sampling with thermally evaporated Ohmic contacts, we eliminate external parasitic delays and directly capture the intrinsic interfacial photoresponse in unencapsulated TMDCs under zero bias. The devices achieve ultrafast relaxation lifetimes of 48.5 ps in MoS2/Au and 14.2 ps in MoSe2/Ag, translating to intrinsic 3-dB bandwidths of 4.4 GHz and 7.5 GHz, respectively. Spatial scanning and bias-dependent measurements show that this response is position-independent and bias-immune, ruling out conventional drift-limited transport and identifying hot-carrier super-
diffusion driven by an interfacial electron temperature gradient as the operative mechanism. Furthermore, ultrafast pump-probe spectroscopy reveals that the macroscopic response time is quantitatively synchronized with the microscopic optical-to-acoustic
phonon scattering lifetime governed by the intrinsic
phonon bottleneck. Our findings establish
phonon engineering as a viable paradigm to tailor non-
equilibrium optoelectronic dynamics, offering a blueprint for zero-bias, ultrafast, self-powered devices.
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All authors Yuwei Zhang, Dongyang Wan, Tao Zhou, Hao Wu, Junpeng Lu, Zhenhua Ni
Mesoscale and Nanoscale Physics
WannierNLQG: A Julia package for nonlinear optical responses and quantum geometry from Wannier tight-binding models
Zhuocheng Lu, Zhichao Guo, Yuanyuan Xua et al. (+2 more)
Nonlinear optical responses and
quantum geometry are central to modern condensed matter physics and are deeply intertwined. We introduce WannierNLQG, an extensible Julia framework for computing nonlinear optical responses and
quantum geometric quantities from Wannier tight-binding models. Its gauge-consistent, degeneracy-aware architecture accommodates perturbative responses at arbitrary order and additional
quantum geometric quantities. The current release evaluates ordinary,
spin, and
photon-drag injection and shift currents, as Brillouin-zone integrals and on k slices. For shift current, a unified interface exposes four complementary formulations: the conventional method, projector trace, generalized Wilson loop, and a finite-momentum
geometric loop, with the last three explicitly accommodating degenerate subspaces. The framework also provides k-resolved Berry
curvature,
quantum metric, their multipoles, and additional
quantum geometric and mixed momentum-
spin quantities. Experimental
symmetry workflows additionally support
symmetry-adapted Wannier construction, symmetrization of tight-binding models and real-space operators, and reduction of spatially uniform response integrals to irreducible k-point orbits and invariant tensor components. The documentation covers formula conventions, the TaskConfig interface, and auditable output formats, with GeS and bilayer MoS2 case studies illustrating method comparison, degeneracy handling,
quantum geometric analysis, and
photon-drag responses. Together, these capabilities enable first-principles calculations of nonlinear response and
quantum geometry in realistic multiband materials, connecting
quantum geometry with quantitative materials modeling for optoelectronic, spintronic, and photovoltaic applications.
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All authors Zhuocheng Lu, Zhichao Guo, Yuanyuan Xua, Jiacheng Yao, Hua Wang
Mesoscale and Nanoscale Physics
Quench dynamics in nonreciprocal Aubry-André-Harper model
Zhiyu Pei, Yongxu Fu and Gao Xianlong
The critical phase of a non-Hermitian quasicrystal can support stronger transport than its surrounding delocalized phase. We demonstrate this anomalous behavior in the one-dimensional nonreciprocal Aubry-André-Harper model through a combined study of dynamical
quantum phase transitions (DQPTs) and wavepacket
diffusion. Using a parity-sorted energy-spectrum classification that directly encodes the generalized $\mathcal{PT}$
symmetry, we find that DQPTs in this system are energy-resolved, in contrast to the energy-independent DQPTs of Hermitian quasicrystals. The energy-resolved features are most pronounced when the initial and final
Hamiltonians belong to different phases (localized or extended), and they are tied to the even-odd index structure of the spectrum, which we exploit to organize the quench-dynamical landscape. For wavepacket dynamics after a single-site quench, the
diffusion exponent $\beta$, extracted from the long-time power-law scaling of the root-mean-square displacement $\sigma(\tau)$, partitions the phase diagram into four distinct regimes. In the Hermitian limit the extended phase is ballistic ($\beta=1$), the critical phase is normally diffusive ($\beta=0.5$), and the localized phase yields $\beta\to 0$. Nonreciprocity reverses this hierarchy: the extended phase becomes normally diffusive, while the critical phase turns ballistic. We trace the anomalous $\beta=1$ at criticality to the self-similar multifractal structure of the critical eigenstates, whose nodal positions are organized by the golden ratio. A finite-size scaling ansatz built on the wave-front propagation yields $\sigma(\tau)\propto\tau$. The parity-resolved DQPTs and the $\beta$-phase diagram establish two complementary dynamical diagnostics of nonreciprocal quasicrystals, in which nonreciprocity promotes transport at the critical point and suppresses it in the delocalized phase.
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Mesoscale and Nanoscale Physics
Reconfigurable field-free spin Hall nano-oscillators enabled by crystallographic anisotropy in epitaxial Co/Pt
Jong-Guk Choi, Avinash Kumar Chaurasiya, Jaimin Kang et al. (+9 more)
Spin Hall nano-oscillators (SHNOs) are nanoscale microwave sources for wireless communication, neuromorphic computing and oscillator-based Ising machines, but conventional devices require a global
magnetic bias. Here we replace this bias through crystallographic anisotropy in epitaxial Co/Pt. Growth of hcp Co with its c-axis in the film plane produces an anisotropy field of about 0.36 T and enables field-free auto-oscillations above 10 GHz in nanoconstriction SHNOs. The active current polarity is selected by the remanent magnetization, providing nonvolatile reconfiguration of the oscillation state. Micro-focused Brillouin light scattering confirms that the nonlinear response is confined to the nanoconstriction region. Lithographic control of the angle between the current and anisotropy axes tunes the excitation threshold and drives two spectral branches from separated modes to a dominant single branch, consistent with mutual synchronization. These results establish epitaxial crystallographic anisotropy as a route to reconfigurable field-free spintronic oscillators and oscillator networks.
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All authors Jong-Guk Choi, Avinash Kumar Chaurasiya, Jaimin Kang, Venkatesh Vadde, Peter G. Lim, Roman Khymyn, Ahmad A. Awad, Akash Kumar, Mark C. Hersam, Vinayak P. Dravid, Pedram Khalili Amiri, Johan Åkerman
Mesoscale and Nanoscale Physics
Apparent Zero-Momentum Signals from Magnon–Magnon Interference in Near-Field Spin-Wave Imaging
Julien Berthomier, Romain Lebrun, Vincent Cros et al. (+3 more)
Spatially resolved measurements of coherent waves are commonly read as direct maps of the underlying eigenmode spectrum. We show that this interpretation fails in near-field imaging of multimode
spin-wave transport. Scanning nitrogen-vacancy magnetometry of yttrium iron garnet reveals pronounced apparent low-wave-vector signals at frequencies for which no propagating
spin-wave mode exists. By tuning the probe-sample distance and modeling the anisotropic near-field response, we identify their origin as coherent mixing between directly excited Damon-Eshbach waves and defect- or transducer-scattered
spin waves: the measured signal acquires spatial
Fourier components at the difference wave vector $\mathbf{k}_{\mathrm{exc}}-\mathbf{k}_{\mathrm{scat}}$, which can vanish even though both constituent waves carry finite momentum. These results establish that near-field spectra of coherent excitations are interferometric field spectra rather than eigenmode maps, providing both a caution and a framework for identifying scattering processes in nanoscale magnonic devices.
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All authors Julien Berthomier, Romain Lebrun, Vincent Cros, Jamal Ben Youssef, Karim Bouzehouane, Abdelmadjid Anane
Mesoscale and Nanoscale Physics
Photo-induced Wavelength-tuning of Telecom-band Quantum Dot Nanowires Embedded in a Phase Change Material
Evangelos Sotiropoulos, Philippe Regreny, Matthieu Bugnet et al. (+4 more)
Scalable
quantum-photonic technologies require spatially separated emitters to emit at the same wavelength, yet epitaxially grown
quantum dots naturally exhibit emitter-to-emitter variations in their emission energies. Here, we demonstrate a contact-free post-growth tuning approach for InAs
quantum dots embedded in InP nanowires using the photo-induced transformation of an amorphous Sb2S3 shell. This photoinduced effect leads to a progressive relaxation of the strain imposed on the InP core, enabling controlled spectral tuning of the
quantum-dot emission. The effect is observed both at room temperature and under cryogenic conditions for
quantum dots emitting in the O-band of the telecommunications spectrum. Strain-induced
redshifts of approximately 7 meV at room temperature and 28 meV under cryogenic conditions are observed, respectively. The use of an amorphous chalcogenide shell therefore provides a route to achieve local wavelength tuning at the single
quantum-dot-in-a-nanowire level after growth. This approach could enable spectrally matched emitters for scalable
quantum-photonic architectures.
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All authors Evangelos Sotiropoulos, Philippe Regreny, Matthieu Bugnet, Nicholas P. Blanchard, Sébastien Cueff, José Penuelas, Nicolas Chauvin
Mesoscale and Nanoscale Physics · Cross-listed from cond-mat.mtrl-sci
Morphology and depletion force-based large-scale self-assembly of nanocubes on surface
Yeonhee Lee, Seungsang Cha, Yuna Kwak et al. (+3 more)
Self-assembling nanoparticles is a highly efficient and facile way to form functional nano-, micro- and macrostructures. However, currently available methods lack precision and controllability in size, shape and composition, suffer from poor reproducibility and scalability, and require complex steps and expensive materials. Here, we present the uniform morphology-induced and depletion force-directed nanoparticle assembly on surface (MIDAS) method with gold nanocubes (AuNCs). Using this approach, morphology-sensitive depletion forces trigger shape-selective flocculation and assembly of the AuNCs with uniform size and shape. Importantly, the surface roughness-controlled substrate drives the large-scale formation of AuNC-assembled monolayers (2D AuNAMs) or three-dimensional AuNC-assembled multilayers (3D AuNAMs) in a highly specific manner without any complex ligand modification or preparation steps.
Lattice-gas modeling and kinetic Monte Carlo simulations show the depletion force is the key parameter determining supercrystal morphology and corroborate the experimental findings. This work establishes a generalizable nanoparticle assembly mechanism and demonstrates the broad applicability of the MIDAS strategy for scalable fabrication and patterning of 2D and 3D nanoparticle architectures.
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All authors Yeonhee Lee, Seungsang Cha, Yuna Kwak, Nicholas Juntunen, Grant M. Rotskoff, Jwa-Min Nam
Mesoscale and Nanoscale Physics
A discrete Stiefel-Whitney invariant with twofold rotation symmetry
Ken Shiozaki
We review Stiefel–Whitney invariants and give a discrete formulation of an additional $\mathbb{Z}_2$ invariant for two-dimensional spinful
insulators with twofold rotation and time-reversal
symmetries (layer group $p1121'$). A singular gauge transformation specifies a real bundle over the quotient of the Brillouin
torus, whose second Stiefel–Whitney number defines the invariant. We derive its dependence on the choice of auxiliary gauge function and prove invariance under changes of Bloch frame and additivity under direct sums. The discrete formula uses overlaps of independently chosen Bloch frames and
symmetry-compatible $\mathrm{Pin}_+$ lifts on the boundary of a half Brillouin zone. Atomic and topological-
insulator models illustrate the formula and distinguish the additional invariant from the Kane–Mele index. Together with three quantized $\mathbb{Z}_2$ partial polarizations and the filling number, it labels the known stable classification $\mathbb{Z}\oplus\mathbb{Z}_2^{\oplus 4}$.
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Mesoscale and Nanoscale Physics · Cross-listed from cond-mat.mtrl-sci
Twist and strain identification in moiré heterostructures
Zhen Zhan, Federico Escudero, Dong Wang et al. (+4 more)
The geometrical and electronic properties of moiré materials are highly sensitive to the twist and strain in the samples due to the moiré magnifying effect. Accurate identification of twist and strain in moiré materials is therefore essential. In this work, we establish a general framework to extract the twist and strain configurations from moiré images with either atomic or moiré scale resolution. With only moiré-wavelength information, we show that there is a continuous family of possible twist and strain configurations, each one accounting for different orientations of the moiré pattern. To estimate the most likely twist-strain configuration, we discuss additional constraints and methods involving the minimum elastic energy and the electronic spectra. The minimum elastic energy, in particular, reflects that shear configurations become much more favorable as the strain increases. As an example of the developed methodology, we discuss the formation and identification of strained triangular moiré patterns. Our framework provides a comprehensive approach to identify the twist and strain configurations in systems with moiré-scale resolution.
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All authors Zhen Zhan, Federico Escudero, Dong Wang, Yiwen Liu, Ambikesh Gupta, Pierre A. Pantaleón, Francisco Guinea
Mesoscale and Nanoscale Physics · Cross-listed from cond-mat.soft
Coarse-graining to create minimalist models for dynamic, end-linked star-polymer networks
Tyla R. Holoman, C. Levi Petix, Michael P. Howard et al. (+1 more)
Although minimalist models for patchy attractive particles have revealed powerful design rules for how particle valence directs colloidal assembly, less work has focused on comparably simple models of reversible, network-forming
star polymers. Here, we use relative-
entropy coarse-graining and simulation results from finer-resolution bead–spring
star polymers to generate 5-bead models of dynamic, end-associating four-armed poly(ethylene glycol) macromers. Our results comparing structural correlations, network connectivity, and phase behavior of the coarse- and fine-grained models provide insight into how the accuracy and transferability of the coarse-grained models depend on the state point chosen for coarse-graining. The results also reveal intrinsic trade-offs between reducing degrees of freedom and expanding the range of effective interactions in coarse-graining that impact the total number of pairwise interactions in the resulting model, with implications for its computational efficiency.
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All authors Tyla R. Holoman, C. Levi Petix, Michael P. Howard, Thomas M. Truskett
Mesoscale and Nanoscale Physics
The effect of Coulomb interactions of thermoelectric characteristics of Marcus molecular junctions
Natalya A. Zimbovskaya
We present a theoretical study focused on the influence of Coulomb interactions on thermoelectric properties of molecular junctions assuming that electron transport is strongly affected by thermalized
phonon modes in the molecular ambient. It is shown that the combined effect of Coulomb interactions between electrons on the molecular states and the reorganization processes in the ambient may significantly affect both Seebeck coefficient and the power factor. Specifically, we show that electron-electron interactions may counter-balance the effect of the ambient molecules reorganizations resulting in qualitative changes in the behavior of both zero-bias conductance and thermopower.
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Mesoscale and Nanoscale Physics · Cross-listed from cond-mat.mtrl-sci
Composition and Surface Termination Control Band Alignments in P3HT/Perovskite Heterostructures
Somayyeh Alidoust and V. Ongun Özçelik
Hybrid organic-inorganic perovskite
heterostructures are emerging platforms for energy conversion and optoelectronic devices, yet the effects of composition and surface terminations on band
alignment remain poorly understood. Here, using high-throughput first-principles calculations, we systematically reveal the effect of composition and surface termination on the band
alignment of 820
heterostructures formed between poly(3-hexylthiophene) (P3HT) variants and conventional and mixed-cation metal halide perovskites. Band edge analysis predicts concentration dependent band
alignments, with most Pb and Sn based perovskites exhibiting Type II and III behavior while mixed-cation CsMASnBr3 uniquely forms Type-I junctions with all P3HT variants. Explicit interface calculations reveal that surface termination can reverse the predicted
alignment in conventional tin perovskites, while the mixed cation perovskite preserves Type-I
alignment with P3HT regardless of termination. Despite negligible charge transfer, termination dependent band offsets produce markedly different carrier confinement, establishing design principles for engineering P3HT/perovskite interfaces.
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