A First-principles Study Of The Electronic,optical And Magnetic Properties Of N Substitution In GaAs

Since the first transistor at the Baer laboratory in 1947, research and production of semiconductor materials have been rapidly growth. They are employed in computer, communication, consumer electronics and other electronic applications and progress in the process. Semiconductor materials have been high performance,low-cost price chip ability which make them always have the core competitiveness,and in the actual application process show some of its unique character. Especially in the 1990 s, as the basis of innovation, the first-generation semiconductor material Silicon is the main material used to make computer CPU. As technology advances,the solar cells and the various needs of white lighting promoted people’s enthusiasm for the short-wavelength study of the full spectrum of materials. The development of second-generation semiconductor Ga As has become the most attention of new materials after the first generation of semiconductor Silicon material. And second-generation semiconductor Ga As plays an equally important role in the field of optical fiber communication. The main study is doping in the semiconductor material. One of the most common non-traditional semiconductor material is Ga As N.In this article, we make a more clear explanation for the problems faced by Ga As1-x Nx semiconductor in the theory by HSE06 functional method. We also found the Ga As1-x Nx have important applications in the field of the current infrared spectroscopy.The first chapter, the origin of semiconductor materials and semiconductor industry trends are represent briefly, meanwhile irecommending first-generation and second-generation semiconductor and semiconductor-related applications in the industry. And present the research progress in the field of second-generation semiconductor doping. In the end, discuss a variety of problems which result from the limitation of experiment and theory.The second chapter, we introduce the basic concepts of density functional theory,as well as some disadvantages and solutions. The information of the simulation software package we used is introducted in this chapter.The third chapter, structure properties and electronic properties of the Ga As and Ga N, and find that the N doping ratio, lattice constant of the Ga As according to the Vegard law. By comparing the lattice constant, demonstrated the accuracy of HSE06 function.The fourth chapter,on the basis of previous studies, we research the electronic properties of Ga32As31 NAs. We find the impurity states of N are introduced in Ga As,sum up the reasons that previous studies scholars on Ga32As31 NAs band gap reduction.The fifth chapter, on the basis of the problems about Ga32As31 NAs, we study the electronic properties and magnetism of Ga32As31(N2)As. The reasons are explained about band gap reduction of Ga32As31(N2)As. We found the magnetic in Ga32As31(N2)As. We can explain magnetic sources and magnetic conditions.The sixth chapter, we study the optical properties of Ga As, Ga32As31 NAs,Ga32As31(N2)As. Through the study of optical coefficients, we found that the absorption spectrum has an obvious red shift on Ga As N alloy, and the Ga32As31(N2)As absorption spectrum is not obvious changes.The seventh chapter, we summarize the whole paper.