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Abstract In this work, the structural stability, mechanical, electronic and optical properties of vacancy-ordered double perovskites Cs2TeX6 (X = Cl, Br, I) were investigated by using first-principles calculations. Our calculated results show… Click to show full abstract
Abstract In this work, the structural stability, mechanical, electronic and optical properties of vacancy-ordered double perovskites Cs2TeX6 (X = Cl, Br, I) were investigated by using first-principles calculations. Our calculated results show that these perovskite materials exhibit good structural stability. The calculated direct band gaps of Cs2TeI6 and Cs2TeBr6 agree well with their experimental values. A strong absorption spectrum is observed for Cs2TeI6 in the visible light region. Therefore, we propose Cs2TeI6 as a potential candidate for perovskite solar cells. Moreover, the mechanical properties of Cs2TeX6 were studied for the first time, and the results show that these compounds are ductile materials.
Journal Title: Chemical Physics Letters
Year Published: 2020
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