From the 1 of 11 linked papers with an AI index.
11 papers
Fast and Accurate Foundation Models for Equivariant Machine-Learned Interatomic Potentials
Seán R. Kavanagh, Chuin Wei Tan, Menghang Wang +12
The paper presents fast and accurate equivariant machine‑learned interatomic potentials (NequIP and Allegro) as foundation models that scale to ultra‑large datasets while maintaini…
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…
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…
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…
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…
Defect-Limited Efficiency of Pnictogen Chalcohalide Solar Cells
Cibrán López, Seán R. Kavanagh, Pol BenÃtez +4
Pnictogen chalcohalides (MChX) have recently emerged as promising nontoxic and environmentally friendly photovoltaic absorbers, combining strong light absorption coefficients with…