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Issue 32, 2017
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Regulation of transport properties by polytypism: a computational study on bilayer MoS2

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Abstract

Being a member of the van der Waals class of solids, bilayer MoS2 exhibits polytypism due to different possible stacking arrangements, namely, 2Hc, 2Ha and 3R-polytypes. Unlike monolayer MoS2, these bilayers exhibit indirect band gaps. Band extrema states originate from a linear combination of Mo-(d) and S-(p) orbitals which are sensitive to the interlayer interactions. We have studied the impact of stacking pattern on the electronic structure and electron/hole transport properties of these polytypes. Based on first-principles computations coupled with the Boltzmann transport formalism, we found that a strong electron–hole anisotropy can be realised in the 2Ha-MoS2 polytype unlike in a monolayer which is isotropic in nature. A staggered arrangement between two layers results in a higher relaxation time for electrons compared to holes leading to anisotropy which is of importance in device engineering.

Graphical abstract: Regulation of transport properties by polytypism: a computational study on bilayer MoS2

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Publication details

The article was received on 05 May 2017, accepted on 19 Jul 2017 and first published on 20 Jul 2017


Article type: Communication
DOI: 10.1039/C7CP02973J
Citation: Phys. Chem. Chem. Phys., 2017,19, 21282-21286
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    Regulation of transport properties by polytypism: a computational study on bilayer MoS2

    S. Banerjee, J. Park, C. S. Hwang, J. Choi, S. Lee and S. K. Pati, Phys. Chem. Chem. Phys., 2017, 19, 21282
    DOI: 10.1039/C7CP02973J

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