First principle study of multilayered graphene/MoS2 heterostructures for photodetectors

Graphene/MoS2 based heterostructures are one of the most promising candidates for future electronic and optoelectronic devices due to their unique electronic and optical properties. Here, we systematically constructed atomically thin graphene/MoS2, graphene/MoS2/graphene, and graphene/MoS2/graphene/MoS2/graphene heterostructures and performed comprehensive Density Functional Theory calculations to explore their electronic and optical properties, where GGA and HSE06 functionals were employed to explain electron transfer mechanism. Our results revealed the band gap of multilayered MoS2/graphene narrows at K point in Brillouin zone, and can be tuned for up to 36.3 meV. Furthermore, the absorption properties of those heterostructures are the exceptional from visible to ultraviolet region, making the multilayered graphene/MoS2 based heterostructures ideal candidate for photodetectors and optoelectronic applications.