Regulation of transport properties by polytypism: a computational study on bilayer MoS2
- Regulation of transport properties by polytypism: a computational study on bilayer MoS2
- 이승철; 최정혜; 박재홍; Swastika Banerjee; 황철성; Swapan K. Pati
- transport; bilayer MoS2; polytypism; computational study
- Issue Date
- Physical chemistry chemical physics : PCCP
- VOL 19, NO 32-21286
- 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.
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