S-Site Substitution Effects on the Structural and Electronic Properties by O, Se, and Te in Monolayer MoS: First-Principles Calculations.

Autor: Wei, Yun, Chen, Ting-Yu, Bai, Zhi-Xin, Liu, Zheng-Tang, Liu, Qi-Jun
Zdroj: Moscow University Physics Bulletin; Jun2023, Vol. 78 Issue 3, p376-380, 5p
Abstrakt: We use first-principles calculations density-functional theory to investigate the S-site substitution effects on the structural and electronic properties in monolayer MoS by O, Se, and Te. The calculated structural parameters show that the changed bond lengths are caused by the different electronegativity and atomic radius. The obtained formation energies indicate that the O doping is exothermic, but the others dopings are endothermic. The electronic structures show that there is a direct-indirect band gap transition from pure monolayer MoS to chalcogen-doping monolayer MoS . Moreover, the partial density of states is also calculated and analyzed. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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