44 citations · 106 across the 4 of their papers we have counts for
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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…
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…
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…
Assessing the quality of relaxation-time approximations with fully-automated computations of phonon-limited mobilities
Romain Claes, Guillaume Brunin, Matteo Giantomassi +2
The mobility of carriers, as limited by their scattering with phonons, can now routinely be obtained from first-principles electron-phonon coupling calculations. However, so far, m…