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. https://doi.org/10.1039/d0ce00802h
Impact of various dopant elements on the electronic structure of Cu₂ZnSnS₄ (CZTS) thin films : a DFT study
|Author:||Kistanov, Andrey A.1; Cao, Wei1; Huttula, Marko1;|
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
|Online Access:||PDF Full Text (PDF, 3.7 MB)|
|Persistent link:|| http://urn.fi/urn:nbn:fi-fe2020092171437
Royal Society of Chemistry,
|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.
|Pages:||5786 - 5791|
|Type of Publication:||
A1 Journal article – refereed
|Field of Science:||
216 Materials engineering
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).
© 2020 The Authors. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.