First-principles investigations on the mechanical, thermal,electronic, and optical properties of the defect perovskites Cs2SnX6 (X= Cl, Br, I)

doi:10.1088/1674-1056/26/9/096301

Abstract

The mechanical properties, thermal properties, electronic structures, and optical properties of the defect perovskites Cs₂SnX₆ (X=Cl, Br, I) were investigated by first-principles calculation using PBE and HSE06 hybrid functional. The optic band gaps based on HSE06 are 3.83 eV for Cs₂SnCl₆, 2.36 eV for Cs₂SnBr₆, and 0.92 eV for Cs₂SnI₆, which agree with the experimental results. The Cs₂SnCl₆, Cs₂SnBr₆, and Cs₂SnI₆ are mechanically stable and they are all anisotropic and ductile in nature. Electronic structures calculations show that the conduction band consists mainly of hybridization between the halogen p orbitals and Sn 5s orbitals, whereas the valence band is composed of the halogen p orbitals. Optic properties indicate that these three compounds exhibit good optical absorption in the ultraviolet region, and the absorption spectra red shift with the increase in the number of halogen atoms. The defect perovskites are good candidates for probing the lead-free and high power conversion efficiency of solar cells.

Keywords: first-principles calculation perovskites elastic properties optical properties

Received: 29 March 2017
Revised: 22 May 2017
Accepted manuscript online:

PACS:	63.20.dk	(First-principles theory)
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	87.19.rd	(Elastic properties)
	78.40.Fy	(Semiconductors)

Fund:

Project supported by the National Natural Science Foundation of China (Grant Nos. 51572219 and 11447030), the Natural Science Foundation of Shaanxi Province of China (Grant No. 2015JM1018), and Graduate's Innovation Fund of Northwest University of China (Grant No. YJG15007).

Corresponding Authors: Zhen-Yi Jiang
E-mail: jiangzy@nwu.edu.cn

Cite this article:

Hai-Ming Huang(黄海铭), Zhen-Yi Jiang(姜振益), Shi-Jun Luo(罗时军) First-principles investigations on the mechanical, thermal,electronic, and optical properties of the defect perovskites Cs₂SnX₆ (X= Cl, Br, I) 2017 Chin. Phys. B 26 096301

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First-principles investigations on the mechanical, thermal,electronic, and optical properties of the defect perovskites Cs2SnX6 (X= Cl, Br, I)

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First-principles investigations on the mechanical, thermal,electronic, and optical properties of the defect perovskites Cs₂SnX₆ (X= Cl, Br, I)