Search

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 singlelayer 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. [ABSTRACT FROM AUTHOR]

Using the density functional theory (DFT) of the first principle and Generalized gradient approximation method, the electronic structures and optical properties of the InxGa1-xN crystals with different x (x = 0.25, 0.5, 0.75, 1) have been calculated in this paper. 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 complex dielectric function, absorption spectrum and transitivity. With the increase of x, the computational result shows that the optical band gap (i.e.Eg) of the InxGa1-xN crystal tends to be narrow, then the absorption spectrum shifts to the low-energy direction. And the Fermi energy slightly moves to the bottom of conduction band which would cause the growth of conductivity by increasing x. In a word, the InxGa1-xN compound can be achieved theoretically the adjustable Eg and photoelectric performance with x, which will be used in making various optoelectronic devices including solar cell and sensors. [ABSTRACT FROM AUTHOR]