Indirect-direct band gap transition in puckered arsenene through chemical doping of P, Sb and Bi: a computational study

Arsenene was recently demonstrated as promising two-dimensional semiconducting material with considerable band gap and high carrier mobility. However, the intrinsic band gap is indirect, which is not favorable for the realistic device applications. In this work, we report that arsenene can be transformed to be direct band-gap semiconductor through chemical doping of P, Sb, and Bi. Moreover, the effective masses of carriers can be modulated in a wide range. All these properties make the doped arsenene as potential candidate for application in nano-electronic device.