Electronic Properties of a New All-Inorganic Perovskite TlPbI3 Simulated by the First Principles

Zhao Liu; Ting Zhang; Yafei Wang; Chenyun Wang; Peng Zhang; Hojjatollah Sarvari; Zhi Chen; Shibin Li

doi:10.1186/s11671-017-2015-y

Nanoscale Research Letters (Mar 2017)

Electronic Properties of a New All-Inorganic Perovskite TlPbI3 Simulated by the First Principles

Zhao Liu,
Ting Zhang,
Yafei Wang,
Chenyun Wang,
Peng Zhang,
Hojjatollah Sarvari,
Zhi Chen,
Shibin Li

Affiliations

Zhao Liu: State Key Laboratory of Electronic Thin Films and Integrated Devices, School of Optoelectronic Information, University of Electronic Science and Technology of China (UESTC)
Ting Zhang: State Key Laboratory of Electronic Thin Films and Integrated Devices, School of Optoelectronic Information, University of Electronic Science and Technology of China (UESTC)
Yafei Wang: State Key Laboratory of Electronic Thin Films and Integrated Devices, School of Optoelectronic Information, University of Electronic Science and Technology of China (UESTC)
Chenyun Wang: State Key Laboratory of Electronic Thin Films and Integrated Devices, School of Optoelectronic Information, University of Electronic Science and Technology of China (UESTC)
Peng Zhang: State Key Laboratory of Electronic Thin Films and Integrated Devices, School of Optoelectronic Information, University of Electronic Science and Technology of China (UESTC)
Hojjatollah Sarvari: Department of Electrical & Computer Engineering and Center for Nanoscale Science and Engineering, University of Kentucky
Zhi Chen: Department of Electrical & Computer Engineering and Center for Nanoscale Science and Engineering, University of Kentucky
Shibin Li: State Key Laboratory of Electronic Thin Films and Integrated Devices, School of Optoelectronic Information, University of Electronic Science and Technology of China (UESTC)

DOI: https://doi.org/10.1186/s11671-017-2015-y
Journal volume & issue: Vol. 12, no. 1
pp. 1 – 5

Abstract

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Abstract All-inorganic perovskites have been recognized as promising photovoltaic materials. We simulated the perovskite material of TlPbI3 using ab initio electronic structure calculations. The band gap of 1.33 eV is extremely close to the theoretical optimum value. Compared TlPbI3 with CsPbI3, the total energy (−3980 eV) of the former is much lower than the latter. The partial density of states (PDOS) of TlPbI3 shows that a strong bond exists between Tl and I, resulting in the lower total energy and more stable existence than CsPbI3.

Published in Nanoscale Research Letters

ISSN: 1931-7573 (Print); 1556-276X (Online)
Publisher: SpringerOpen
Country of publisher: United Kingdom
LCC subjects: Technology: Electrical engineering. Electronics. Nuclear engineering: Materials of engineering and construction. Mechanics of materials
Website: https://www.springer.com/journal/11671

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