Electronic and magnetic properties of Ga, Ge, P and Sb doped monolayer arsenene

Abstract

In this paper, the structural, electronic, and magnetic properties of Ga, Ge, P and Sb doped monolayer arsenene have been systematically investigated by first-principles calculations based on density functional theory. The properties of monolayer arsenene can be effectively tuned by substitutional doping. Especially, the dopant Ga could lead to an indirect-to-direct bandgap transition and doping a Ge atom could exhibit dilute magnetic semiconductor property. In addition, the second Ge atom slightly prefers to occupy the next nearest-neighbor site of As atom to form the complex substituted defect (GeAs - As - GeAs) in As30Ge2 system and is found to be anti-ferromagnetic coupling. The diverse electronic and magnetic properties highlight the potential applications of monolayer arsenene in electronics, optoelectronics and spintronics.