Supplementary Information Electronic Structure of Twisted Bilayers of ...
Supplementary Information Electronic Structure of Twisted Bilayers of Graphene/MoS2 and MoS2/MoS2 Zilu Wang, Qian Chen and Jinlan Wang* Department of Physics & Key Laboratory of MEMS of Ministry of Education, Southeast University, Nanjing 211189, P.R. China Tel: +86-25-52090600-8304 Email: [email protected]
Figure S1. Band structures of each twisted Gr/MoS2 bilayer calculated using PBE functional with DFT-D2 method to include vdW interactions, as implemented in VASP. The blue dots correspond to the energy bands from the graphene sheet.
Figure S2. Schematic plot of the skewed supercell in a hexagonal lattice. The skewed angle θ1 or θ2 is defined as the angle between the basis vector (na1+ma2) and the
3m zigzag direction, which can be expressed as θ1 = tan −1 . A pair of such 2n + m skewed supercell with either exact or close matching of their lateral periodicity can become commensurate by rotating one relative to the other. The formed twisted bilayer sheet have a rotation angle of θ = θ1−θ2.
Figure S3. Band gap variation of monolayer MoS2 with the applied strain, as calculated using the LDA functional.
Figure S4. Atomic structures of the twisted bilayer MoS2 with S/S stacking order. The electronic properties are almost identical to those of the corresponding S/Mo BL-MoS2 with the same rotation angle.
Figure S1. Band structures of each twisted Gr/MoS2 bilayer calculated using PBE functional with DFT-D2 method to include vdW interactions, as implemented in VASP. The blue dots correspond to the energy bands from the graphene sheet.
Figure S2. Schematic plot of the skewed supercell in a hexagonal lattice. The skewed angle θ1 or θ2 is defined as the angle between the basis vector (na1+ma2) and the
3m zigzag direction, which can be expressed as θ1 = tan −1 . A pair of such 2n + m skewed supercell with either exact or close matching of their lateral periodicity can become commensurate by rotating one relative to the other. The formed twisted bilayer sheet have a rotation angle of θ = θ1−θ2.
Figure S3. Band gap variation of monolayer MoS2 with the applied strain, as calculated using the LDA functional.
Figure S4. Atomic structures of the twisted bilayer MoS2 with S/S stacking order. The electronic properties are almost identical to those of the corresponding S/Mo BL-MoS2 with the same rotation angle.
