Journal
CHEMICAL PHYSICS LETTERS
Volume 754, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2020.137538
Keywords
Cs2TeX6; Structural stability; Band gap; Optical properties; DFT
Funding
- National Natural Science Foundation of China [21872033]
- Department of Fujian Science and Technology
- Program for Innovative Research Team in Science and Technology in Fujian Province University [2018N2001]
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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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