First Principles Calculation Of GaAs_1-xSb_x Ternary Mixed Crystal Electronic Structure And Optical Properties

Due to the advantages of high electron mobility, strong radiation resistance and heat resistant, the GaAs has a wide range of applications in the production of high frequency, high speed photoelectric devices, microwave devices and photoelectric integration and other fields. For mining and broadening the applications of GaAs, the researchers carried out suitable doping to calculate the electronic structure and optical properties. But so far, there are quite a few reports about the physics theory when the Sb component various from 0 to 1 in GaAs1-xSbx ternary mixture crystals. Therefore, by using the first principles method based on density functional theory, we studied the electronic structures and optical properties of GaAs1-xSbx ternary mixture crystals.The main contents of this article are as follows:at first, introduced the basic properties, applications and the research status of GaAs crystals. Second, introduced the first principles method based on density functional theory. Third, after the structure optimization, we calculated the electronic structure and the optical properties of GaAs. Fourth, we studied the change of electronic structure and the optical properties with different components of Sb to the GaAs1-xSbx system and found that the lattice constants of draw is linear increased with the increase of the components of Sb. The band gap appeared quadratic polynomial trends. For the optical properties:the static dielectric constant increases gradually with the increase of Sb component, imaginary part of each peak moves to the low energy. Absorption band edge occurred red shift phenomenon. The reflectivity of high energy increases gradually. The static coefficient reduced gradually. Finally, summarized the main contents of this article.