Title: Band gap modifications of two-dimensional defected MoS₂

Authors: A.V. Krivosheeva; V.L. Shaposhnikov; V.E. Borisenko; J-L. Lazzari; N.V. Skorodumova; B.K. Tay

Addresses: Department of Micro- and Nanoelectronics, Belarusian State University of Informatics and Radioelectronics, 220013 P. Browka 6, Minsk, Belarus ' Department of Micro- and Nanoelectronics, Belarusian State University of Informatics and Radioelectronics, 220013 P. Browka 6, Minsk, Belarus ' Department of Micro- and Nanoelectronics, Belarusian State University of Informatics and Radioelectronics, 220013 P. Browka 6, Minsk, Belarus ' Centre Interdisciplinaire de Nanoscience de Marseille (CINaM), Campus de Luminy, Marseille, France ' Multiscale Materials Modelling, Royal Institute of Technology (KTH), Stockholm S-10044, Sweden ' Nanyang Technological University, Singapore 639798, Singapore

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.

Keywords: 2D crystals; molybdenum disulphide; MoS2; electronic properties; structural properties; oxygen doping; vacancies; band gap modification; simulation.

DOI: 10.1504/IJNT.2015.068886

International Journal of Nanotechnology, 2015 Vol.12 No.8/9, pp.654 - 662

Published online: 17 Apr 2015 *

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