期刊
AIP ADVANCES
卷 5, 期 7, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4927503
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- Shiv Nadar University
Ab initio calculations on CsSnX3 perovskites and mixed halides CsSn(XxY1-x)(3), X and Y = I, Cl, and Br, show that all of them have a direct band gap of similar to 1 eV which can be tuned by varying the compositions of X and Y. The optimized supercells are tetragonal, orthorhombic or monoclinic. The top of the valence band arises from hybridization of Sn 4s and halogen p valence orbitals while the bottom of the conduction band has predominantly Sn p character. Similar to organo-metallic lead halides this is expected to facilitate p-p optical transitions that are highly favourable for photoabsorption. Our results suggest that these inorganic perovskites have the desired features to achieve high efficiency of photo-response with appropriate combination of halogens. (C) 2015 Author(s).
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