Direct band gap and anisotropic transport of ZnSb monolayers tuned by hydrogenation and strain

Abstract

Using first-principles density-functional theory simulations, we explore the effects of hydrogenation and strain on the mechanical, electronic and transport properties of two-dimensional ZnSb monolayers. We find that the fully hydrogenated ZnSb monolayer exhibits large mechanical anisotropy between armchair and zigzag directions and the biaxial tensile strain reduces the anisotropy. In addition, we find that the hydrogenation can induce a metal-to-semiconductor transition with a direct band gap of 1.12 (1.92) eV using the PBE (HSE) functional. With biaxial strains, the band gaps decrease monotonically and remain direct for strains smaller than 5%. Moreover, large transport anisotropy is demonstrated by computing the effective masses of charge carriers along the asymmetric armchair and zigzag directions. We further reveal that strain can significantly tune the effective masses and a 3% strain can even switch the effective transport direction for holes. Our simulations suggest that the hydrogenated ZnSb monolayer is a promising candidate for electronic and opto-electronic applications with controllable modification via strain engineering.