Tunable Electronic Properties of Arsenene and Transition-Metal Dichalcogenide Heterostructures: A First-Principles Calculation

The structural and electronic properties of arsenene and monolayer transition-metal dichalcogenides (beta-As/MX2) heterostructures have been systematically investigated by density functional theory. It is found that all beta-As/MX2 heterostructures with little lattice mismatch possess considerable band gaps. Their electronic properties can be effectively tuned via (biaxial or uniaxial) strain and electric field, but the variation trends are different. The band gaps of the beta-As/MX2 heterostructures decrease linearly as the strain arises, while there is a Stark effect of the band gap under suitable electric field due to the spontaneous electric polarization in the heterostructures. Meanwhile, a series change of the semiconductor types of the beta-As/MX2 heterostructures could also be obtained by the strain and electric field. These diverse electronic properties may provide a potential application in nanodevices based on arsenene and transition-metal dichalcogenides.