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Band gap modifications of two-dimensional defected MoS2
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2015 (English)In: International Journal of Nanotechnology, ISSN 1475-7435, E-ISSN 1741-8151, Vol. 12, no 8-9, 654-662 p.Article in journal (Refereed) Published
Abstract [en]

The changes in structural and electronic properties, occurring in one monolayer of MoS<inf>2</inf> 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.

Place, publisher, year, edition, pages
2015. Vol. 12, no 8-9, 654-662 p.
Keyword [en]
Electronic properties, Molybdenum disulphide, Oxygen doping, Two-dimensional crystals, Vacancy
National Category
Nano Technology
URN: urn:nbn:se:kth:diva-167025DOI: 10.1504/IJNT.2015.068886ISI: 000354890900011ScopusID: 2-s2.0-84928378170OAI: diva2:813292

QC 20150522

Available from: 2015-05-22 Created: 2015-05-21 Last updated: 2015-06-12Bibliographically approved

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Skorodumova, Natalia V.
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Multiscale Materials Modelling
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