Electronic structure and transport properties of novel arsenene and its analogs from first-principles calculations

The electronic structure, dynamical stability, and carrier transport characteristics of monolayer P2/m-As (novel arsenene) of the third novel crystalline Pnm21-As, and its analogs P2/m-P and P2/m-Sb (novel phosphorene and antimonene) have been systematically studied by first-principles calculations based on density functional theory (DFT). The research results indicate that all three materials are dynamical stable and all are semiconductors with indirect band gaps. Significantly, we find that strain and electric fields can effectively adjust the band gaps and enable the materials to convert from indirect gap to direct gap. This indicates that the materials can be used for optoelectronic applications. Furthermore, we use the deformation potential method to study the differences in carrier mobility and find that their mobility reaches up to the order of 103 cm2 V−1 s−1 with high directional anisotropy and asymmetry between electrons and holes. Our research will provide new insights and ideas for developing the electronic properties of two-dimensional quantum materials.