Encapsulated layer induces boundary effect and twist angle adjust absorption in h-BN/graphene/h-BN heterostructure

Abstract

Abstract This work studied the optical absorption properties and electronic properties of graphene nanosheets encapsulated in h-BN at different twisted angles based on first principles. UV–Vis spectrum shows that compared with the monolayer graphene nanosheets, the absorption’s peak of the encapsulated graphene nanosheets show a red shift and its molar absorption coefficient decreased significantly. The molar absorption coefficients of h-BN/graphene/h-BN heterostructures show an increasing trend when the graphene nanosheets are twisted relative to the packaging layer (twisted angles are 0°, 15°, 21.8°, 27.8° and 30°, respectively). More curiously, charge density difference (CDD) indicates that the region of electron aggregation in excited state mainly occurs at the centre of graphene nanosheets due to the introduction of h-BN packaging layer. The smoothed isosurface diagram of electron hole pairs shows that the distribution breadth of electron hole pair density decreases compared with that before encapsulation, and the distribution breadth of electron increase is larger than that of hole. With the increase of twisted angles, the distribution breadth of electron hole pair density increases gradually. Both CDD and smoothed isosurface diagram show that the system has strong boundary effect. This provides a method to adjust the photoelectric properties of graphene nanosheets by using different twisted angles, and provides a theoretical basis for its application in the field of micro-nano optoelectronics.