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20212026
most citeddoped: Python toolkit for robust and repeatable charged defect supercell calculations

82 citations · 107 across the 13 of their papers we have counts for

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8 papers · 1 filter

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…

cond-mat.mtrl-sci2025

Chalcogen Vacancies Rule Charge Recombination in Pnictogen Chalcohalide Solar-Cell Absorbers

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

Pnictogen chalcohalides (MChX, M = Bi, Sb; Ch = S, Se; X = I, Br) represent an emerging class of nontoxic photovoltaic absorbers, valued for their favorable synthesis conditions an…

cond-mat.mtrl-sci2024

Identifying Split Vacancy Defects with Machine-Learned Foundation Models and Electrostatics

Seán R. Kavanagh

Point defects are ubiquitous in solid-state compounds, dictating many functional properties such as conductivity, catalytic activity and carrier recombination. Over the past decade…