Band-gap engineering of the h-BN/MoS2/h-BN sandwich heterostructure under an external electric field

Abstract

Based on first-principles calculations in the framework of van der Waals density functional theory, we investigate the structural, electronic properties and band-gap tuning of the h-BN/MoS2/h-BN sandwich heterostructure under an external electric field. We find that, different from the suspended monolayer MoS2 with a direct band-gap, h-BN/MoS2/h-BN has an indirect band-gap. Particular attention has been focused on the engineering of the band-gap of the h-BN/MoS2/h-BN heterostructure via application of an external electric field. With the increase of electric field, the band-gap of the h-BN/MoS2/h-BN heterostructure undergoes an indirect-to-direct band-gap transition. Once the electric field intensity is larger than 0.1 V Å−1, the gap value of direct band-gap shrinks almost linearly with the field-strength, which indicates that the h-BN/MoS2/h-BN heterostructure is a viable candidate for optoelectronic applications.