Theoretical Study on the Optical and Electrical Properties of Al<sub><i>x</i></sub>Ga<sub>1-<i>x</i></sub>N Crystals
- 1 School of Information Science and Technology, Northwest University, Xi’an, China
- 2 School of Information Science and Technology, Northwest University, Xi’an, China
- 3 School of Information Science and Technology, Northwest University, Xi’an, China
- 4 School of Information Science and Technology, Northwest University, Xi’an, China
- 5 School of Information Science and Technology, Northwest University, Xi’an, China
- 6 School of Information Science and Technology, Northwest University, Xi’an, China
Abstract
By making use of the density functional theory (DFT) of the first principles and generalized gradient approximation method , the electronic structures and properties of ideal GaN and Al x Ga 1- x N crystals ( x = 0.25, 0.5, 0.75) have been calculated and analyzed, and the influence of the doping quantity of x on the characteristics of Al x Ga 1- x N has been studied. The calculation results show that optical band gap of Al x Ga 1- x N crystal is widened that the E g of Al x Ga 1- x N can be adjusted by the x , and the absorption spectrum shifts to high-energy direction with the increase of the x , and then the Fermi energy moves to the top of valence band slightly which leads to that conductivity weakened after mixed with the Al. At the same time, the variation trends of complex dielectric function, absorption spectrum and transitivity have been made clear, and the results show that Al x Ga 1- x N compounds can achieve the theoretical design of photoelectric performance. In a word, Al x Ga 1- x N crystals are potential semiconductors with very remarkable photoelectric properties, which can be applied in the development of the diversified GaN devices.
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