First-Principles Study of Electronic and Optical Properties of Tri-Layered van der Waals Heterostructures Based on Blue Phosphorus and Zinc Oxide

Abstract

The creation of van der Waals heterostructures with tunable properties from various combinations of modern 2D materials is one of the promising tasks of nanoelectronics, focused on improving the parameters of electronic nanodevices. In this paper, using ab initio methods, we theoretically predict the existence of new three-layer van der Waals zinc oxide/blue phosphorus/zinc oxide (ZnO/BlueP/ZnO) heterostructure with AAA, ABA, ABC layer packing types. It is found that AAA-, ABA-, and ABC-stacked ZnO/BlueP/ZnO heterostructures are semiconductors with a gap of about 0.7 eV. The dynamic conductivity and absorption spectra are calculated in the wavelength range of 200–2000 nm. It is revealed that the BlueP monolayer makes the greatest contribution to the formation of the profiles the dynamic conductivity and absorption coefficient spectrums of the ZnO/BlueP/ZnO heterostructure. This is indicated by the fact that, for the ZnO/BlueP/ZnO heterostructure, conductivity anisotropy is observed at different directions of wave polarization, as for blue phosphorus. It has been established that the absorption maximum of the heterostructure falls in the middle ultraviolet range, and, starting from a wavelength of 700 nm, there is a complete absence of absorption. The type of layer packing has practically no effect on the regularities in the formation of the spectra of dynamic conductivity and the absorption coefficient, which is important from the point of view of their application in optoelectronics.