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

Title
Regulation of transport properties by polytypism: a computational study on bilayer MoS2
Authors
이승철최정혜박재홍Swastika Banerjee황철성Swapan K. Pati
Keywords
transport; bilayer MoS2; polytypism; computational study
Issue Date
2017-08
Publisher
Physical chemistry chemical physics : PCCP
Citation
VOL 19, NO 32-21286
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.
URI
http://pubs.kist.re.kr/handle/201004/66643
ISSN
1463-9076
Appears in Collections:
KIST Publication > Article
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