3 papers
cond-mat.mtrl-sci2026
Revealing low-energy surfaces of multinary compounds by controlling surface coordination environments
Weihang Xie, Harshan Reddy Gopidi, Zhengyu Liu +5
When modeling surfaces of multinary compounds, conventional cleavage planes often cut through strongly bonded polyhedra, resulting in unphysical surface energies. Here, we introduc…
cond-mat.mtrl-sci2024
Assessing carrier mobility, dopability, and defect tolerance in the chalcogenide perovskite BaZrS
Zhenkun Yuan, Diana Dahliah, Romain Claes +4
The chalcogenide perovskite BaZrS has attracted much attention as a promising solar absorber for thin-film photovoltaics. Here, we use first-principles calculations to evaluate…
cond-mat.mtrl-sci2023
Discovery of the Zintl-phosphide BaCdP as a long carrier lifetime and stable solar absorber
Zhenkun Yuan, Diana Dahliah, Muhammad Rubaiat Hasan +17
Thin-film photovoltaics offers a path to significantly decarbonize our energy production. Unfortunately, current materials commercialized or under development as thin-film solar ce…