Banerjee, Swastika Park, Jaehong Hwang, Cheol Seong Choi, Jung-Hae Lee, Seung-Cheol Pati, Swapan K. 2024-01-20T01:00:14Z 2024-01-20T01:00:14Z 2021-09-05 2017-08-28 1463-9076 https://pubs.kist.re.kr/handle/201004/122393 Being a member of the van der Waals class of solids, bilayer MoS2 exhibits polytypism due to different possible stacking arrangements, namely, 2H(c), 2H(a) 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 2H(a)-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. English ROYAL SOC CHEMISTRY ELECTRONIC-STRUCTURE TRANSISTORS TRANSITION ANISOTROPY MOBILITY HOLE Regulation of transport properties by polytypism: a computational study on bilayer MoS2 Article 10.1039/c7cp02973j 1 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.19, no.32, pp.21282 - 21286 PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19 32 21282 21286 scie scopus 000407765900006 2-s2.0-85027684878 Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics Article ELECTRONIC-STRUCTURE TRANSISTORS TRANSITION ANISOTROPY MOBILITY HOLE transport bilayer MoS2 polytypism computational study