First Principles Study on Electronic and Optical Properties of Graphene/MoS2 for Optoelectronic Application

Graphene/MoS ₂ has been widely used in optoelectronic devices due to its unique optical properties. First principles calculation on the properties of graphene/MoS ₂ have been performed by using density functional theory (DFT) with a plane wave basis set as implemented in the CASTEP computer code. Electronic and optical properties were further discussed comprehensively to explain the electron transfer mechanism in atomic structure of graphene/MoS ₂ . The results reveal the opening in graphene's band gap at the k-point of the Brillouin zone when MoS ₂ layer is introduced in the structure. The excellent absorption characteristic in the visible to ultraviolet region demonstrates the graphene/MoS ₂ as a promising candidate material for broadband operation wavelength.