Diamond/c-BN van der Waals heterostructure with modulated electronic structures

摘要

The structural and electronic properties of(100),(110), and(111) diamond/cubic boron nitride(c-BN) heterostructures are systematically investigated by first principles calculation. The interface between diamond and c-BN shows the weak van der Waals interactions, which is confirmed by the interface distance and interface binding energy. The diamond/cBN structures are the direct bandgap semiconductors with moderate bandgap values ranging from 0.647 e V to 2.948 e V.This work helps to promote the application of diamond in electronic and optoelectronic devices.