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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 Waileong^{3, 4}, Julia Gusakova^{1, 3} and Beng Kang Tay^{3, 4}

+ Author Affiliations + Find other works by these authors

• 1. Belarusian State University of Informatics and Radioelectronics, P. Browka 6, 220013 Minsk, BelarusBelarusian 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, FranceCNRS, 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, SingaporeNOVITAS, Nanoelectronics Centre of Excellence, School of Electrical and Electronic Engineering, Nanyang Technological University, 639798, Singapore
• 4. CINTRA CNRS/NTU/THALES, Nanyang Technological University, 639798, SingaporeCINTRA CNRS/NTU/THALES, Nanyang Technological University, 639798, Singapore

• Anna V. Krivosheeva
• Victor L. Shaposhnikov
• Victor E. Borisenko
• Jean-Louis Lazzari
• Chow Waileong
• Julia Gusakova
• Beng Kang Tay

 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 MoS_2-xO_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.

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

References

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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.

DownLoad: Full-Size Img PowerPoint

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.

DownLoad: Full-Size Img PowerPoint

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.

DownLoad: Full-Size Img PowerPoint

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.

DownLoad: Full-Size Img PowerPoint

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.

DownLoad: Full-Size Img PowerPoint

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.

DownLoad: Full-Size Img PowerPoint

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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.

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.

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Theoretical study of defect impact on two-dimensional MoS₂

DOI: 10.1088/1674-4926/36/12/122002

• Anna V. Krivosheeva¹, 
• Victor L. Shaposhnikov¹, 
• Victor E. Borisenko¹, 
• Jean-Louis Lazzari², 
• Chow Waileong^3,4, 
• Julia Gusakova^1,3, 
• Beng Kang Tay^3,4

• 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

More Information

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

Abstract

• 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 MoS_2-xO_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.

   

  Keywords:
  • two-dimensional crystal, 
  • molybdenum disulfide, 
  • band gap, 
  • vacancy, 
  • oxygen
FullText(HTML)
References(31)

• References

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  [31]

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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.
• 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.
• 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.
• 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.
• 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.
• 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.