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From the 1 of 13 linked papers with an AI index.

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20242026
most citedAccelerating point defect simulations using data-driven and machine learning approaches

1 citations · 1 across the 5 of their papers we have counts for

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cond-mat.mtrl-sci2026

Carrier Localization in Pnictogen-Based Chalcohalides from Defect-Bound Hot Polarons

Xiaoyu Guo, Junzhi Ye, Cibrán Lopez Alvarez +19

Pnictogen-based solar absorbers have gained prominence as promising nontoxic and stable alternatives to lead-halide perovskites (LHPs), but are severely limited by carrier localiza…

cond-mat.mtrl-sci20261 cited

Accelerating point defect simulations using data-driven and machine learning approaches

Arun Mannodi-Kanakkithodi, Menglin Huang, Prashun Gorai +1

Point defects in solid-state materials are now routinely simulated using large supercell structures, requiring efficient quantum mechanical solutions. Data-driven and machine learn…

cond-mat.mtrl-sci2026

When Cubic Is Not Isotropic: Phonon-Exciton Decoupling in CuInSnS Single Crystals

Lara Kim Linke, Yvonne Tomm, Xinyun Liu +9

Atomic-scale disorder can create hidden optical anisotropy even in crystals that are structurally cubic on average. Here, we show that CuInSnS single crystals host locally symm…

cond-mat.mtrl-sci2026

Band-Like Transport and Cation Off-Centring in Ag/Bi-Based Solar Absorbers

Yi-Teng Huang, Yixin Wang, Georgia Fields +19

Ag(I)-Bi(III)-based semiconductors have gained substantial attention as nontoxic, stable alternatives to lead-halide perovskites for optoelectronics, but are widely limited by carr…

cond-mat.mtrl-sci2025

Defect-Limited Efficiency of Pnictogen Chalcohalide Solar Cells

Cibrán López, Seán R. Kavanagh, Pol Benítez +4

Pnictogen chalcohalides (MChX) have recently emerged as promising nontoxic and environmentally friendly photovoltaic absorbers, combining strong light absorption coefficients with…

cond-mat.mtrl-sci2025

Spectroscopic Signatures of Structural Disorder and Electron-Phonon Interactions in Trigonal Selenium Thin Films for Solar Energy Harvesting

Rasmus S. Nielsen, Axel G. Medaille, Arnau Torrens +7

Selenium is experiencing renewed interest as a elemental semiconductor for a range of optoelectronic and energy applications due to its irresistibly simple composition and favorabl…