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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 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.
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CHEMICAL PHYSICS LETTERS
ISSN: 0009-2614
Year: 2020
Volume: 754
2 . 8 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
ESI HC Threshold:160
JCR Journal Grade:2
CAS Journal Grade:4
Cited Count:
WoS CC Cited Count: 50
SCOPUS Cited Count: 49
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 3
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