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    • A model for the direct-to-indirect band-gap transition in monolayer MoSe2 under strain

      Ruma Das Priya Mahadevan

      Volume 84 Issue 6 June 2015 pp 1033-1040

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      https://www.ias.ac.in/article/fulltext/pram/084/06/1033-1040

    • Keywords

       

      Biaxial tensile strain; tight binding model; layered transition metal dichalcogenide; ab-initio.

    • Abstract

       

      A monolayer of MoSe2 is found to be a direct band-gap semiconductor. We show, within ab-initio electronic structure calculations, that a modest biaxial tensile strain of 3% can drive it into an indirect band-gap semiconductor with the valence band maximum (VBM) shifting from 𝐾 point to 𝛤 point. An analysis of the charge density reveals that while Mo–Mo interactions contribute to the VBM at 0% strain, Mo–Se interactions contribute to the highest occupied band at 𝛤 point. A scaling of the hopping interaction strengths within an appropriate tight binding model can capture the transition.

    • Author Affiliations

       

      Ruma Das1 Priya Mahadevan1

      1. Department of Condensed Matter Physics and Material Science, S.N. Bose National Centre for Basic Sciences, Kolkata 700 098, India

    • Dates

       
      Published
      June 2015
      Early published
      28 May 2015

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