First-Principles Study of Hybrid Graphene and MoS2 Nanocomposites
Abstract
Combining the electronic properties of graphene and molybdenum disulphide (MoS2) monolayers in two-dimensional (2D) ultrathin hybrid nanocomposites have been synthesized experimentally to create excellent electronic, electrochemical, photovoltaic, photoresponsive and memory devices. Here, first-principles calculations are performed to investigate the electronic, electrical and optical properties in hybrid G/MoS2 and G/MoS2/G nanocomposites. It turns out that weak van der Waals interactions dominate between graphene and MoS2 with their intrinsic electronic properties preserved. Interestingly, tunable p-type doping of graphene is very easy to achieve by applying electric fields perpendicular to hybrid G/MoS2 and G/MoS2/G nanocomposites, because electrons can easily transfer from the Dirac point of graphene to the conduction band of MoS2 due to the work function of graphene close to the electronic affinity of MoS2. Vertical electric fields can generate strong p-type but weak n-type doping of graphene, inducing electron-hole pairs in hybrid G/MoS2/G sandwiched nanocomposites. Moreover, improved optical properties in hybrid G/MoS2 and G/MoS2/G nanocomposites are also expected with potential photovoltaic and photoresponsive applications.
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