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.
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Acknowledgements
The authors thank the Department of Science and Technology (DST) India, Nanomission for funding through an individual project, the Thematic Unit of Excellence on Computational Materials Science (TUE-comp) as well as the Unit of Nanoscience and Nanotechnology (UNANST). RD thanks the Council of Scientific and Industrial Research (CSIR), India.
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Das, R., Mahadevan, P. A model for the direct-to-indirect band-gap transition in monolayer MoSe2 under strain. Pramana - J Phys 84, 1033–1040 (2015). https://doi.org/10.1007/s12043-015-0996-6
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DOI: https://doi.org/10.1007/s12043-015-0996-6