|Title:||Impact of various dopant elements on the electronic structure of Cu2ZnSnS4 (CZTS) thin films: a DFT study|
|Authors:||Kistanov, A. A.|
Khadiullin, S. K.
Korznikova, E. A.
Смирнов, А. Г.
|Publisher:||Royal Society of Chemistry, Великобритания|
|Citation:||Impact of various dopant elements on the electronic structure of Cu2ZnSnS4 (CZTS) thin films: a DFT study / Kistanov A. A. [et al.] // CrystEngComm. – 2020. – Vol. 22, № 35. – P. 5786–5791. – DOI: 10.1039/d0ce00802h.|
|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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