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Theoretical study of defect impact on two-dimensional MoS_2

Journal of Semiconductors 2015年第12期36卷 18-23页

作者： Anna V.Krivosheeva Victor L.Shaposhnikov Victor E.Borisenko Jean-Louis Lazzari Chow Waileong julia gusakova Beng Kang Tay Belarusian State University of Informatics and Radioelectronics CNRS Aix-Marseille Université NOVITAS Nanoelectronics Centre of Excellence School of Electrical and Electronic Engineering Nanyang Technological University CINTRA CNRS NTUTHALES Nanyang Technological University

Our theoretical findings demonstrate for the first time a possibility of band-gap engineering of monolayer MoS2 crystals by oxygen and the presence of vacancies. Oxygen atoms are revealed to substitute sulfur ones, forming stable MoS2-xOx ternary compounds, or adsorb on top of the sulfur atoms. The substituting oxygen provides a decrease of the band gap from 1.86 to 1.64 eV and transforms the material from a direct-gap to an indirect-gap semiconductor. The surface adsorbed oxygen atoms decrease the band gap up to 0.98 eV depending on their location tending to the metallic character of the electron energy bands at a high concentration of the adsorbed atoms. Oxygen plasma processing is proposed as an effective technology for such band-gap modifications.

关键词： two-dimensional crystal molybdenum disulfide band gap vacancy oxygen

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Theoretical study of defect impact on two-dimensional MoS

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Journal of Semiconductors 2015年第12期 22-27页

Our theoretical findings demonstrate for the first time a possibility of band-gap engineering of monolayer MoS;crystals by oxygen and the presence of vacancies. Oxygen atoms are revealed to substitute sulfur ones, forming stable MoS;O;ternary compounds, or adsorb on top of the sulfur atoms. The substituting oxygen provides a decrease of the band gap from 1.86 to 1.64 eV and transforms the material from a direct-gap to an indirect-gap semiconductor. The surface adsorbed oxygen atoms decrease the band gap up to 0.98 eV depending on their location tending to the metallic character of the electron energy bands at a high concentration of the adsorbed atoms. Oxygen plasma processing is proposed as an effective technology for such band-gap modifications.

关键词： two-dimensional crystal molybdenum disulfide band gap vacancy oxygen

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