Photoelectric Property Of Theoretical Studies Zinc-blende Ga_xM_1-xN（M=Mg,Al,Si,In）

Recently, due to the broad-band gap semiconductor materials has potentialapplication value and arouse people’s attention in high frequency components, shortwavelength light emitting diode, laser and ultraviolet detector. Among them, galliumnitride (GaN) luminous material has many advantages. for example,wide forbidden band,high electronic drift speed, corrosion resistance and high temperature resistance, etc. and itis widely used in purple and blue band. Gallium nitride is direct band gap semiconductormaterials. As a representative of the third generation of semiconductor materials, GaNlight emitting diode with low power consumption, small volume, long life shows greatapplication value. We studied the ideal GaN and GaN doped with Mg, Al, Si by firstprinciple density functional theory (DFT) method with the generalized gradientapproximation (GGA), and the electronic structure and optical properties.Firstly, we introduced the GaN material physical properties, research progress andthe first principle of the basic theoretical basis. We optimized the structural of thecomputational system and we get lattice constant accord with the experiment values well,so that to ensure the rationality of the calculation.Secondly, we calculated the electronic structure and optical properties of GaNdoped with Mg, Al and Si. As a result, we found that the band gap of GaN becamewiden because of doping Mg, Al, Si. Especially GaN doped with Al, forbidden band widthhad been very obvious change. It made the light absorption spectrum line move to highenergy direction. Doping Mg and Si made electronic mobility notable change, doping Mgmade valence band move up, doping Si made conduction band move down.At last, we studied the electronic structure and optical properties of GaN doped withIn. We used the different proportions of In for doping, the results showed the band-gapdiminish along with the increase of In, and along with the increase of concentration,forbidden band width will be smaller and smaller.This paper has reference function in side of the GaN material doping experimentresearch.