Study Of The Electronic Structure And Optical Properties On Ternary Compound GaAlAs₂ By Zn-doping

III-V group elements compound semiconductor has the advantages of dynamics properties, mechanical properties and optical properties. With the development of semiconductor technology and research, III-V group elements compound semiconductor received widespread attentions in respects of manufacturing heterojunction structure,resonance device in range of visible light wavelength range, and et al. In order to enrich the applications of ternary compound crystal materials made of III-V compounds in strain heterojunction and other photoelectric performance aspects, In this study, we based on Density Functional Theory to investigate the electronic structure and mechanical properties of XAs（X=Ga、Al） and the effects of Zn-doping on the electronic structure and optical properties of ternary crystal composed by III-V group elements compound.Our studies could provide theoretical basis and experimental instruction to the application of ternary crystal.First of all, this article studied the electronic structure and mechanical properties of GaAs and AlAs adoping first principles method. calculation results are identical well with the theoretical values and experimental values. On that basis, we further deduced the elasticity modulus（bulk modulus B, shear modulus G, young’s modulus E）, Poisson’s ratio V and anisotropy coefficient A of GaAs and AlAs. Calculating these machanics provides a theoretical foundation for the materials application in terms of strained heterostructure.Then we further researched the electronic structure of ternary crystal marterial GaAlAs₂ composed by GaAs and AlAs and the influences on the electronic structure and optical properties of crystal under different concentrations of Zn substitution doping Ga and Al. We compared the differences of absorption coefficient, reflectivity, refractive index, optical conductivity, dielectric function and energy loss with and without doping.From the view of energy, Zn replace Ga atoms is easier and it has excellent photo-electric properties.