J. Semicond. > 2015, Volume 36 > Issue 4 > 043001
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SEMICONDUCTOR MATERIALS

An ab initio study of strained two-dimensional MoSe2

Bahniman Ghosh1, 2 and Naval Kishor2

+ Author Affiliations

 Corresponding author: Bahniman Ghosh, E-mail: bghosh@utexas.edu

DOI: 10.1088/1674-4926/36/4/043001

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Abstract: We have studied the electronic properties of molybdenum diselenide (MoSe2) in both bulk and monolayer (zigzag and armchair) forms using density function theory. The metallic nature of the zigzag MoSe2 (ZMoSe2) nanoribbon and the semiconducting behavior of the armchair MoSe2 (AMoSe2) nanoribbon have been explored using a band structure calculated using self-consistent calculations. We have also studied the variation in the bandgap in the presence of a small amount of strain (uniaxial, biaxial). The effect of tensile strain has been investigated and shifts in the conduction band and valance band have been observed with different amounts of applied strain.

Key words: MoSe2, band structure, self-consistent calculations



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Fig. 1.  The hexagonal geometry structure of a single layer of AMoSe$_{2}$.

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Fig. 2.  The hexagonal geometry structure of a single layer of ZMoSe$_{2}$.

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Fig. 3.  MoSe$_{2}$ (bulk) with a hexagonal lattice cell.

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Fig. 4.  The bandstructure of bulk MoSe$_{2}$.

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Fig. 5.  The bandstructure of a zigzag nanoribbon of MoSe$_{2}$ in a relaxed condition.

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Fig. 6.  A schematic of the strains in an AMoSe$_{2}$ nanoribbon.

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Fig. 7.  The bandstructure of an armchair nanoribbon of MoSe$_{2}$ in a relaxed condition.

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Fig. 8.  The bandgap of an AMoSe$_{2}$ nanoribbon with different uniaxial tensile strains of 2 %, 4 %, 6 % , 8 %, 9 %, and 10 %.

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Fig. 9.  The bandgap of an AMoSe$_{2}$ nanoribbon with different biaxial tensile strains of 2 %, 4 %, 6 % , 8 %, and 9 %.

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    Received: 28 August 2014 Revised: Online: Published: 01 April 2015

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      Article Navigation >  Journal of Semiconductors  > 2015  >  36(4): 043001
      Bahniman Ghosh, Naval Kishor. An ab initio study of strained two-dimensional MoSe2[J]. Journal of Semiconductors, 2015, 36(4): 043001. doi: 10.1088/1674-4926/36/4/043001 ****B Ghosh, N Kishor. An ab initio study of strained two-dimensional MoSe2[J]. J. Semicond., 2015, 36(4): 043001. doi: 10.1088/1674-4926/36/4/043001.
      Citation:
      Bahniman Ghosh, Naval Kishor. An ab initio study of strained two-dimensional MoSe2[J]. Journal of Semiconductors, 2015, 36(4): 043001. doi: 10.1088/1674-4926/36/4/043001 ****
      B Ghosh, N Kishor. An ab initio study of strained two-dimensional MoSe2[J]. J. Semicond., 2015, 36(4): 043001. doi: 10.1088/1674-4926/36/4/043001.
      shu

      An ab initio study of strained two-dimensional MoSe2

      DOI: 10.1088/1674-4926/36/4/043001
      • 1.

        Microelectronics Research Center, 10100 Burnet Road, Bldg. 160, University of Texas at Austin, Austin, TX, 78758, USA

      • 2.

        Department of Electrical Engineering, Indian Institute of Technology Kanpur, Kanpur, 208016, India

      More Information
      • Corresponding author: E-mail: bghosh@utexas.edu
      • Received Date: 2014-08-28
      • Accepted Date: 2014-10-18
      • Published Date: 2015-01-25

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