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

New structures made based on Cu 2 ZnSnS 4 (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 t...

Full description

Saved in:
Bibliographic Details
Published in:CrystEngComm 2020-09, Vol.22 (35), p.5786-5791
Main Authors: Kistanov, Andrey A, Cao, Wei, Huttula, Marko, Khadiullin, Salavat Kh, Korznikova, Elena A, Smirnov, Aliaksandr, Wang, Xinghui, Zhuk, Siarhei
Format: Article
Language:English
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:New structures made based on Cu 2 ZnSnS 4 (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. New structures made based on Cu 2 ZnSnS 4 (CZTS) by substitutions with Cr, Ti, V, and Mo species were investigated via density functional theory.
ISSN:1466-8033
DOI:10.1039/d0ce00802h