First Principle Study for Optical Properties of TMDC/Graphene Heterostructures
arXiv:2205.01250 · doi:10.3390/photonics9060387
Abstract
The transition-metal dichalcogenide (TMDC) in the family of (; ) and the graphene monolayer are atomically thin semiconductors and semimetal, respectively. The monolayer have been discovered as a new class of semiconductors for electronics and optoelectronics applications. Because of the hexagonal lattice structure of both the materials, and graphene are often combined with each other to make van der Waals heterostructures. Here, the heterostructures are investigated theoretically based on the Density Functional Theory (DFT). The electronic structure and the optical properties of four different heterostructures are computed. We systematically compare these heterostructures for their complex permittivity, absorption coefficient, reflectivity and refractive index.
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