University of Oulu

Kistanov, A. A., Cao, W., Huttula, M., Khadiullin, S. Kh., Korznikova, E. A., Smirnov, A., Wang, X., & Zhuk, S. (2020). Impact of various dopant elements on the electronic structure of Cu2ZnSnS4 (CZTS) thin films: a DFT study. CrystEngComm, 22(35), 5786–5791.

Impact of various dopant elements on the electronic structure of Cu₂ZnSnS₄ (CZTS) thin films : a DFT study

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Author: Kistanov, Andrey A.1; Cao, Wei1; Huttula, Marko1;
Organizations: 1Nano and Molecular Systems Research Unit, University of Oulu, 90014 Oulu, Finland
2Ufa State Aviation Technical University, 450000 Ufa, Russia
3Institute for Metals Superplasticity Problems, Russian Academy of Sciences, 450001 Ufa, Russia
4Belarusian State University of Informatics and Radioelectronics, 220013 Minsk, Belarus
5College of Physics and Information Engineering, Institute of Micro-Nano Devices and Solar Cells, Fuzhou University, Fuzhou 350108, China
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 3.7 MB)
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Language: English
Published: Royal Society of Chemistry, 2020
Publish Date: 2020-09-21


New structures made based on Cu₂ZnSnS₄ (CZTS) by substitutions with Cr, Ti, V, and Mo species were investigated via density functional theory. The total substitution of Zn by Cr and V leads to the vanishing of the bandgap, while n-type conductivity with a low bandgap of 0.19 eV was predicted in the case Ti. In addition, the conduction band minimum and valence band maximum overlapping were observed for the Mo/Sn ratio of 1/3. Therefore, our study suggests that even the low content of alternative cations in CZTS allows to control its band alignment. The obtained results can be helpful for designing CZTS-based intermediate layers to improve the quality of the back interface of the CZTS thin-film solar cells.

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Series: CrystEngComm
ISSN: 1466-8033
ISSN-E: 1466-8033
ISSN-L: 1466-8033
Volume: 22
Issue: 35
Pages: 5786 - 5791
DOI: 10.1039/D0CE00802H
Type of Publication: A1 Journal article – refereed
Field of Science: 216 Materials engineering
Funding: The authors acknowledge CSC–IT Center for Science, Finland, for computational resources. A. A. Kistanov, W. Cao, and M. Huttula acknowledge the financial support provided by the Academy of Finland (grant No. 311934).
Copyright information: © 2020 The Authors. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.