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Theoretical study on strain-induced variations in electronic properties of monolayer MoS2

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Abstract

Ultrathin MoS2 sheets and nanostructures are promising materials for electronic and optoelectronic devices as well as chemical catalysts. To expand their potential in applications, a fundamental understanding is needed of the electronic structure and carrier mobility as a function of strain. In this paper, the effect of strain on electronic properties of monolayer MoS2 is investigated using ab initio simulations based on density functional theory. Our calculations are performed in both infinitely large two-dimensional (2D) sheets and one-dimensional (1D) nanoribbons which are theoretically cut from the sheets with semiconducting \( [\bar{1}100] \) (armchair) edges. The 2D crystal is studied under biaxial strain, uniaxial strain, and uniaxial stress conditions, while the 1D nanoribbon is studied under a uniaxial stress condition. Our results suggest that the electronic bandgap of the 2D sheet experiences a direct-indirect transition under both tensile and compressive strains. Its bandgap energy (E g) decreases under tensile strain/stress conditions, while for an in-plane compression, E g is initially raised by a small amount and then decreased as the strain varies from 0 to −6 %. On the other hand, E g at the semiconducting edges of monolayer MoS2 nanoribbons is relatively invariant under uniaxial stretches or compressions. The effective masses of electrons at the conduction band minimum (CBM) and holes at the valence band maximum (VBM) are generally decreased as the in-plane extensions or compressions become stronger, but abrupt changes occur when CBM or VBM shifts between different k-points in the first Brillouin zone.

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Acknowledgements

This research was supported in part by an appointment of A. M. Dongare to the Faculty Research Participation Program at the U.S. Army Research Laboratory (USARL) administered by the Oak Ridge Institute for Science and Education through an interagency between the U.S. Department of Energy and ASARL. The authors R. R. Namburu, T. P. O’Regan, and M. Dubey acknowledge the support of the US Army Research Laboratory (ARL) Director’s Strategic Initiative (DSI) program on interfaces in stacked 2D atomic layered materials.

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Authors and Affiliations

  1. Department of Materials Science and Engineering and Institute of Materials Science, University of Connecticut, Storrs, CT, 06269, USA

    Liang Dong & Avinash M. Dongare

  2. Computational and Information Sciences Directorate, U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland, 21005, USA

    Raju R. Namburu

  3. Sensors and Electron Devices Directorate, U.S. Army Research Laboratory, Adelphi, MD, 20783, USA

    Terrance P. O’Regan & Madan Dubey

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  1. Liang Dong
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Correspondence to Avinash M. Dongare.

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Dong, L., Namburu, R.R., O’Regan, T.P. et al. Theoretical study on strain-induced variations in electronic properties of monolayer MoS2 . J Mater Sci 49, 6762–6771 (2014). https://doi.org/10.1007/s10853-014-8370-5

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  • DOI: https://doi.org/10.1007/s10853-014-8370-5

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