Issue 32, 2017

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

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

Supplementary files

Article information

Article type
Communication
Submitted
05 May 2017
Accepted
19 Jul 2017
First published
20 Jul 2017

Phys. Chem. Chem. Phys., 2017,19, 21282-21286

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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