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

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