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Electronic structure and optical properties of SnO<inf>2</inf>/HC(NH<inf>2</inf>)<inf>2</inf>PbI<inf>3</inf> interfaces from first-principles calculations

Zhang, Z and Luo, B and Wang, X and Deng, X and Shen, K and Tian, E (2021) Electronic structure and optical properties of SnO<inf>2</inf>/HC(NH<inf>2</inf>)<inf>2</inf>PbI<inf>3</inf> interfaces from first-principles calculations. Surfaces and Interfaces, 23. ISSN 2468-0230

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Abstract

Interface engineering of the device layers of halide perovskite solar cells has shown the potential to improve efficiency and stability. In this paper, the interface mechanism between the halide perovskite layer FAPbI and SnO was clarified by first-principles calculations. Results showed that the formation energies of the FAI interface and the PbI interface were -0.107eV and -0.087eV respectively. Compared with the PbI interface, the FAI interface has lower binding energy, which means that the FAI interface is more conducive to the formation. The analysis of structural deformation shows that the structure of the FAI interface is more stable. The density of states analysis shows that I-p, Pb-p, O-p, Sn-s, Sn-d are strongly hybridized. The analysis of the dielectric function shows that the FAI interface has better charge storage capacity and higher conductivity. 3 2 2 2

Item Type: Article
Subjects: UNSPECIFIED
Divisions: UNSPECIFIED
Depositing User: Cron Job
Date Deposited: 26 Feb 2021 23:44
Last Modified: 13 Apr 2021 10:48
DOI: 10.1016/j.surfin.2020.100913