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Title: Computational study of halide perovskite-derived A2BX6 inorganic compounds : chemical trends in electronic structure and structural stability
Authors: Cai, Yao
Xie, Wei
Ding, Hong
Chen, Yan
Thirumal, Krishnamoorthy
Wong, Lydia Helena
Mathews, Nripan
Mhaisalkar, Subodh Gautam
Sherburne, Matthew
Asta, Mark
Keywords: Engineering::Materials
Issue Date: 2017
Source: Cai, Y., Xie, W., Ding, H., Chen, Y., Thirumal, K., Wong, L., . . ., Asta, M. (2017). Computational study of halide perovskite-derived A2BX6 inorganic compounds : chemical trends in electronic structure and structural stability. Chemistry of Materials, 29(18), 7740–7749. doi:10.1021/acs.chemmater.7b02013
Journal: Chemistry of Materials
Abstract: The electronic structure and energetic stability of A2BX6 halide compounds with the cubic and tetragonal variants of the perovskite-derived K2PtCl6 prototype structure are investigated computationally within the frameworks of density-functional-theory (DFT) and hybrid (HSE06) functionals. The HSE06 calculations are undertaken for seven known A2BX6 compounds with A = K, Rb, and Cs; and B = Sn, Pd, Pt, Te, and X = I. Trends in band gaps and energetic stability are identified, which are explored further employing DFT calculations over a larger range of chemistries, characterized by A = K, Rb, Cs, B = Si, Ge, Sn, Pb, Ni, Pd, Pt, Se, and Te; and X = Cl, Br, I. For the systems investigated in this work, the band gap increases from iodide to bromide to chloride. Further, variations in the A site cation influences the band gap as well as the preferred degree of tetragonal distortion. Smaller A site cations such as K and Rb favor tetragonal structural distortions, resulting in a slightly larger band gap. For variations in the B site in the (Ni, Pd, Pt) group and the (Se, Te) group, the band gap increases with increasing cation size. However, no observed chemical trend with respect to cation size for band gap was found for the (Si, Sn, Ge, Pb) group. The findings in this work provide guidelines for the design of halide A2BX6 compounds for potential photovoltaic applications.
ISSN: 0897-4756
DOI: 10.1021/acs.chemmater.7b02013
Rights: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Chemistry of Materials, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:MSE Journal Articles

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