期刊
CRYSTENGCOMM
卷 22, 期 35, 页码 5786-5791出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0ce00802h
关键词
-
资金
- Academy of Finland [311934]
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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