title: Electronic Properties of a New All-Inorganic Perovskite TlPbI3Simulated by the First Principles.
abstract: All-inorganic perovskites have been recognized as promising photovoltaic materials. We simulated the perovskite material of TlPbI3using ab initio electronic structure calculations. The band gap of 1.33 eV is extremely close to the theoretical optimum value. Compared TlPbI3with CsPbI3, the total energy (-3980 eV) of the former is much lower than the latter. The partial density of states (PDOS) of TlPbI3shows that a strong bond exists between Tl and I, resulting in the lower total energy and more stable existence than CsPbI3.
authors.affiliation: State Key Laboratory of Electronic Thin Films and Integrated Devices, School of Optoelectronic Information, University of Electronic Science and Technology of China (UESTC), Chengdu, Sichuan, 610054, China.
authors.forename: Zhao
authors.initials: Z
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Electronic Thin Films and Integrated Devices, School of Optoelectronic Information, University of Electronic Science and Technology of China (UESTC), Chengdu, Sichuan, 610054, China.
authors.forename: Ting
authors.initials: T
authors.lastname: Zhang
authors.affiliation: State Key Laboratory of Electronic Thin Films and Integrated Devices, School of Optoelectronic Information, University of Electronic Science and Technology of China (UESTC), Chengdu, Sichuan, 610054, China.
authors.forename: Yafei
authors.initials: Y
authors.lastname: Wang
authors.affiliation: State Key Laboratory of Electronic Thin Films and Integrated Devices, School of Optoelectronic Information, University of Electronic Science and Technology of China (UESTC), Chengdu, Sichuan, 610054, China.
authors.forename: Chenyun
authors.initials: C
authors.lastname: Wang
authors.affiliation: State Key Laboratory of Electronic Thin Films and Integrated Devices, School of Optoelectronic Information, University of Electronic Science and Technology of China (UESTC), Chengdu, Sichuan, 610054, China.
authors.forename: Peng
authors.initials: P
authors.lastname: Zhang
authors.affiliation: Department of Electrical & Computer Engineering and Center for Nanoscale Science and Engineering, University of Kentucky, Lexington, KY, 40506, USA.
authors.forename: Hojjatollah
authors.initials: H
authors.lastname: Sarvari
authors.affiliation: Department of Electrical & Computer Engineering and Center for Nanoscale Science and Engineering, University of Kentucky, Lexington, KY, 40506, USA. zhichen@engr.uky.edu.
authors.forename: Zhi
authors.initials: Z
authors.lastname: Chen
authors.affiliation: State Key Laboratory of Electronic Thin Films and Integrated Devices, School of Optoelectronic Information, University of Electronic Science and Technology of China (UESTC), Chengdu, Sichuan, 610054, China. shibinli@uestc.edu.cn.
authors.forename: Shibin
authors.initials: S
authors.lastname: Li
keywords: All-inorganic perovskite; CsPbI3; First principles; TlPbI3