Impact of various dopant elements on the electronic structure of Cu₂ZnSnS₄ (CZTS) thin films : a DFT study
Kistanov, Andrey A.; Cao, Wei; Huttula, Marko; Khadiullin, Salavat Kh.; Korznikova, Elena A.; Smirnov, Aliaksandr; Wang, Xinghui; Zhuk, Siarhei (2020-08-04)
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
© 2020 The Authors. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
https://creativecommons.org/licenses/by/3.0/
https://urn.fi/URN:NBN:fi-fe2020092171437
Tiivistelmä
Abstract
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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