Theoretical study of defect impact on two-dimensional MoS sub(2)

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 MoS sub(2-x) O sub(x) ternary compounds, or adsorb on top of the sulfu...

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Published inJournal of semiconductors Vol. 36; no. 12
Main Authors Krivosheeva, Anna V, Shaposhnikov, Victor L, Borisenko, Victor E, Lazzari, Jean-Louis, Waileong, Chow, Gusakova, Julia, Tay, Kang
Format Journal Article
LanguageEnglish
Published 01.12.2015
Subjects
Band theory
Bands
Crystal defects
Crystals
Molybdenum disulfide
Oxygen atoms
Semiconductors
Sulfur
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Summary: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 MoS sub(2-x) O sub(x) 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.
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ISSN:1674-4926
DOI:10.1088/1674-4926/36/12/122002