Strain Enhanced Visible–Ultraviolet Absorption of Blue Phosphorene/MoX 2 (X = S,Se) Heterolayers

Abstract

With ultrahigh carrier mobility and large band gap, blue phosphorene (bP) is a promising photoelectronics surpassing black phosphorene and can be further improved by heterostacking. Herein, strain-engineering of the electronic band gaps and light absorption of two van der Waals heterostructures bP/MoS 2 and bP/MoSe 2 via first-principles calculations has been reported. Their electronic band structures are sensitive to in-plane strains. It is interesting and beneficial that biaxial compressive strain range of −0.02 to −0.055 induces the direct band gap in bP/MoSe 2 . There are two critical strains for bP/MoS(Se) 2 heterostructures, where the semiconductor–metal transition can be observed. The bP/MoS(Se) 2 heterostructures exhibit strong visible–ultraviolet light absorption, which can be further enhanced via biaxial strain. Our results suggest that bP/MoS(Se) 2 heterostructures have promising electronics and visible–ultraviolet optoelectronic applications.