Abstract
The structural, electronic and optical properties of anti-perovskites Ba6CCh4 (Ch = S, Se, Te) are investigated by first-principles calculations. The perovskites are stable hexagonal materials because of negative formation energy and positive phonon spectra. The materials have brittle characteristics from elastic properties. Besides, the elastic Born-Huang stability criteria confirm the structure stability. They are direct band perovskites with bandgap values of 1.554 eV, 1.311 eV and 1.517 eV for Ba6CS4, Ba6CSe4 and Ba6CTe4, respectively. The VBM is composed mainly by C-p and Ba-d states, while and CBM is due to contributions of Ba-d states. The chalcogen elements have little contribution to both conduction and valence bands. The high light absorption in UV–Vis-IR region compared with AM1.5 irradiance confirm the great prospects in solar energy utilization including photovoltaic.
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