Abstract:
Due to their intrinsic electric polarization and built-in electric field, Janus two-dimensional materials have potential applications in photocatalytic water splitting, solar cells, spintronics and valleytronics. However, the current method for constructing Janus two-dimensional materials is to substitute the surface atoms with the same group elements. Two-dimensional materials with inherent Janus configurations have been rarely reported. In this work, using first principles calculations, we systematically study the electronic properties and electric polarization properties of a new stable Janus two-dimensional material VSiN
3. Its surface work function difference can reach 0.93 eV, and the estimated built-in electric field strength is 0.21 eV/Å. Further electronic structure calculations demonstrate that VSiN
3 is an intrinsic indirect semiconductor with the bandgap of 1.70 eV. We found that there is the van Hove singularity at the valence band top and conduction band bottom, making it possible for carrier doping to achieve the Stoner ferromagnetic phase transition. Through in-depth analysis of the electronic structure and strain effects, we conclude that VSiN
3 can serve as a potential optoelectronic material and Stoner ferromagnetic material.