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cond-mat.mtrl-sci2026
Multi-fidelity Machine Learning Interatomic Potentials for Charged Point Defects
Xinwei Wang, Irea Mosquera-Lois, Aron Walsh
Machine learning interatomic potentials (MLIPs) can now reproduce the energy, forces and stresses of bulk materials with high accuracy compared to first-principles calculations. Th…
cond-mat.mtrl-sci2025
Breaking the 800 mV open-circuit voltage barrier in antimony sulfide photovoltaics
Jiacheng Zhou, Xinwei Wang, Tianle Shi +6
Sb2S3 is a promising material for low-toxicity, high-stability next-generation photovoltaics. Despite high optical limits in efficiency, progress in improving its device performanc…
cond-mat.mtrl-sci2024
Sulfur Vacancies Limit the Open-circuit Voltage of Sb2S3 Solar Cells
Xinwei Wang, Seán R. Kavanagh, Aron Walsh
Antimony sulfide (Sb2S3) is a promising candidate as an absorber layer for single-junction solar cells and the top subcell in tandem solar cells. However, the power conversion effi…