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Title: Band gap modifications of two-dimensional defected MoS2
Authors: Borisenko, V. E.
Krivosheeva, A. V.
Shaposhnikov, V. L.
Lazzari, J. L.
Skorodumova, N. V.
Tay, B. K.
Борисенко, В. Е.
Кривошеева, А. В.
Шапошников, В. Л.
Скородумова, Н. В.
Keywords: публикации ученых
2D crystals
molybdenum disulphide
electronic properties
structural properties
oxygen doping
band gap modification
Issue Date: 2015
Publisher: Inderscience
Citation: Band gap modifications of two-dimensional defected MoS2 / V. E. Borisenko [and others] // Int. J. Nanotechnol. - 2015. - № 12 (8/9). - 8 p.
Abstract: The changes in structural and electronic properties, occurring in one monolayer of MoS2 at different concentrations of oxygen atoms doping and vacancies are investigated by means of ab initio computer simulation. The substitution of sulphur atoms by oxygen ones reduces the band gap for high concentrations only, transforming direct-gap semiconductor into an indirect one, whereas a smaller concentration of oxygen practically does not influence the gap. The presence of sulphur vacancies strongly reduces the band gap, leading to bands overlapping at high concentration and appearance of new bands at the gap region, which are determined by Mo 4d states with the mixture of S 3p states, at low concentrations.
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