J. Semicond. > 2015, Volume 36 > Issue 12 > 122002
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SEMICONDUCTOR PHYSICS

Theoretical study of defect impact on two-dimensional MoS2

Anna V. Krivosheeva1, Victor L. Shaposhnikov1, Victor E. Borisenko1, Jean-Louis Lazzari2, Chow Waileong3, 4, Julia Gusakova1, 3 and Beng Kang Tay3, 4

+ Author Affiliations

 Corresponding author: Anna V. Krivosheeva, Email: anna@nano.bsuir.edu.by

DOI: 10.1088/1674-4926/36/12/122002

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Abstract: 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.

Key words: two-dimensional crystal, molybdenum disulfide, band gap, vacancy, oxygen



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Fig. 1.  (Color online) Top and side view of layered MoS$_{2}$. (a) Undoped. (b) With S vacancy. (c) O-doped.

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Fig. 2.  The energy band structures of MoS$_{2}$ single layer for a different number of translational cells. Zero at the energy scale corresponds to the Fermi level.

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Fig. 3.  The electron energy band structures of MoS$_{2}$ single layer for a different number of translational cells with one sulfur vacancy. Zero at the energy scale corresponds to the Fermi level.

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Fig. 4.  The electron energy band structures of MoS$_{2-x}$O$_{x}$ supercells containing one oxygen atom for different number of translational cells. Zero at the energy scale corresponds to the Fermi level.

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Fig. 5.  The electron energy band structures of MoS$_{2}$ single layer for 3 $\times $ 3 translational cell with one oxygen atom adsorbed over S atom, or as interstitial defect. Zero at the energy scale corresponds to the Fermi level.

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Fig. 6.  DOS of MoS$_{2}$ single layer with one oxygen atom adsorbed over S atom, or as interstitial defect for a different number of translational cells. Zero at the energy scale corresponds to the Fermi level.

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    Received: 01 April 2015 Revised: Online: Published: 01 December 2015

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      Article Navigation >  Journal of Semiconductors  > 2015  >  36(12): 122002
      Anna V. Krivosheeva, Victor L. Shaposhnikov, Victor E. Borisenko, Jean-Louis Lazzari, Chow Waileong, Julia Gusakova, Beng Kang Tay. Theoretical study of defect impact on two-dimensional MoS2[J]. Journal of Semiconductors, 2015, 36(12): 122002. doi: 10.1088/1674-4926/36/12/122002 ****A. V. Krivosheeva, V. L. Shaposhnikov, V. E. Borisenko, J L. Lazzari, C Waileong, J Gusakova, B. K Tay. Theoretical study of defect impact on two-dimensional MoS2[J]. J. Semicond., 2015, 36(12): 122002. doi: 10.1088/1674-4926/36/12/122002.
      Citation:
      Anna V. Krivosheeva, Victor L. Shaposhnikov, Victor E. Borisenko, Jean-Louis Lazzari, Chow Waileong, Julia Gusakova, Beng Kang Tay. Theoretical study of defect impact on two-dimensional MoS2[J]. Journal of Semiconductors, 2015, 36(12): 122002. doi: 10.1088/1674-4926/36/12/122002 ****
      A. V. Krivosheeva, V. L. Shaposhnikov, V. E. Borisenko, J L. Lazzari, C Waileong, J Gusakova, B. K Tay. Theoretical study of defect impact on two-dimensional MoS2[J]. J. Semicond., 2015, 36(12): 122002. doi: 10.1088/1674-4926/36/12/122002.
      shu

      Theoretical study of defect impact on two-dimensional MoS2

      DOI: 10.1088/1674-4926/36/12/122002
      • 1.

        Belarusian State University of Informatics and Radioelectronics, P. Browka 6, 220013 Minsk, Belarus

      • 2.

        CNRS, Aix-Marseille Université, CINaM UMR 7325, Case 913, Campus de Luminy, 13288 Marseille cedex 9, France

      • 3.

        NOVITAS, Nanoelectronics Centre of Excellence, School of Electrical and Electronic Engineering, Nanyang Technological University, 639798, Singapore

      • 4.

        CINTRA CNRS/NTU/THALES, Nanyang Technological University, 639798, Singapore

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      • Corresponding author: Email: anna@nano.bsuir.edu.by
      • Received Date: 2015-04-01
      • Published Date: 2015-01-25

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