Heterostructural bilayers of graphene and molybdenum disulfide: Configuration types, band opening and enhanced light response

摘要: Abstract The properties of graphene absorption on graphene-like material can be modulated by the stacking arrangement. Here, we propose a “least squares” classification method for analyzing configuration types graphene/molybdenum disulfide heterobilayers (G/MoS 2 HBLs) while binding energy, electronic structure and optical G/MoS HBLs are investigated via first principles calculations. Owing to lattice mismatch, no traditional AA AB exist but AA- AB-stacking-like configurations have been found. Paradoxically, configuration, generally as most stable sequence, does not correspond relaxed structure. We interpret this paradox in terms corrugation. A detailed analysis indicates that bandgaps all (types opened tunable under different interlayer distance. Furthermore, compared with monolayer MoS , display an enhanced light response, promising feature photocatalytic applications.