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Sb2Se3-xSx is considered a promising absorber material for solar cell applications because of its tunable band gap. However, theoretical research on Sb2Se3-xSx is still limited. In this research, the crystal structure, electronic structure and photoelectric properties of Sb2Se3-xSx (x = 0, 0.125, 0.25, 0.5, 0.75) were determined using first-principles calculations based on density functional theory. The band gap is affected by the structural distortion and covalence of Sb2Se3-xSx with increasing S concentration. From x = 0 to x = 0.75, the covalence of Sb2Se3-xSx gradually increases. While for x = 0.125 and x = 0.25, the structural distortion are more severe than the others. Combining with the affects of both, the band gap decreases first and then increases with increasing S concentration. By calculating the carrier effective masses and optical characteristics of Sb2Se3-xSxS it can be found that Sb2Se3-xSx (x = 0.5) shows the optimized photoelectric properties. The results provide some guidance for the further development of Sb2Se3-xSx solar cells by adjusting band gap.
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JOURNAL OF SOLID STATE CHEMISTRY
ISSN: 0022-4596
Year: 2019
Volume: 271
Page: 339-345
2 . 7 2 6
JCR@2019
3 . 2 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
ESI HC Threshold:184
JCR Journal Grade:2
CAS Journal Grade:3
Cited Count:
WoS CC Cited Count: 12
SCOPUS Cited Count: 11
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 0