First-principles study of structural and electronic properties of substitutionally doped arsenene

Arsenene has been found to have a suitable band gap and high mobility, making it a great prospect for electronic device applications. In order to make the material widely used in more fields, we need to make its electronic properties more diverse. For monolayer arsenene, which is a two-dimensional material, atom doping is the most effective and feasible method to change its electronic properties. In this paper, the structural and electronic properties of the substitutionally doped arsenene have been studied by first-principles calculations. The substitutional atoms cover group III to group VII. The calculated results indicate that the electronic properties of all doped systems in this paper are mainly controlled by impurity atoms. Magnetic states were obtained in C-, Si-, Ge- and Br-doped arsenene monolayer. Metallic behavior can be found in O-, S- and Se-doped arsenene. Through the substitutional doping of B, Al, Ga, N, F and Cl atoms, the arsenene sheets are transformed into direct bandgap semiconductors. The Br-doped system is a zero band gap material. These studies can provide some useful information for the study of two-dimensional arsenene doping systems. Our studies not only bring us some useful information for the theoretical understanding, but also provide the potential applications of future arsenene-based devices.