Issue 9, 2023

Interfacial electronic and vacancy defect engineering coupling of the Z-scheme CsSnBr3/SnS2 heterostructure for photovoltaic performance: a hybrid DFT study

Abstract

The photoelectric conversion efficiency of CsSnBr3 solar cells only reached 3.04% due to the insufficient separation of photogenerated charge and the short lifetime of the carriers. Herein, interfacial electronic properties and photovoltaic performance of the CsSnBr3/SnS2 heterostructure without and with Bromine vacancy defects are studied using a hybrid density functional method. We find that strong coupling and hybridization of interfacial electronic states in the CsSnBr3/SnS2 heterostructure can lead to a narrowing band gap, which induces excellent optical absorption. Bromine vacancies are introduced into the CsSnBr3/SnS2 heterostructure to provide more electrons and modulate its physicochemical properties. Excitingly, the charge transfer forms a stronger built-in electric field in the VBr-CsSnBr3/SnS2 heterostructure, which can effectively promote the charge transfer between VBr-CsSnBr3 (001) and the SnS2 monolayer complying with a Z-scheme pathway. The coupling interface and vacancy defects improve the photovoltaic performance of CsSnBr3. This study offers a novel design idea for CsSnBr3-based perovskite materials in photovoltaic applications.

Graphical abstract: Interfacial electronic and vacancy defect engineering coupling of the Z-scheme CsSnBr3/SnS2 heterostructure for photovoltaic performance: a hybrid DFT study

Supplementary files

Article information

Article type
Paper
Submitted
24 Nov 2022
Accepted
01 Feb 2023
First published
02 Feb 2023

J. Mater. Chem. A, 2023,11, 4758-4768

Interfacial electronic and vacancy defect engineering coupling of the Z-scheme CsSnBr3/SnS2 heterostructure for photovoltaic performance: a hybrid DFT study

M. Zhang, Y. Lin, J. Li, X. Wei, Y. Peng, Z. Wang, V. Maheskumar, Z. Jiang and A. Du, J. Mater. Chem. A, 2023, 11, 4758 DOI: 10.1039/D2TA09170D

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