First-principles Calculations of the Electronic Structure and Optical Properties of Graphene-like InxAl1-xN Monolayers

Abstract

This paper employs the Heyd-Scuseria-Ernzerhof (HSE) function to research electronic structures of monolayer InxAl1-xN with different compositions (x = 0, 0.25, 0.5, 0.75, 1) based on the first-principles, and the optical properties of single-layer InxAl1-xN are calculated by Generalized Gradient Approximation-Perdew Burke Ernzerhof (GGA-PBE) function. The influence of the electronic structure on the properties has been analyzed. Then the influence of doping quantity on the characteristics has been summarized, which also indicates the trend of the complex dielectric function and absorption spectrum. The calculation results show that with the increase of x, the static dielectric constant increases, the electron transition ability increases, and the absorption peak intensity in the light absorption spectrum increases. It can conclude that the InxAl1-xN compound can theoretically achieve the adjustable Eg and photoelectric performance with x, which will apply in making various optoelectronic devices, including solar cells and sensors.