First-Principle Study On InAs And Ternarymixed Crystal Material InAs_1-xP_x

InAs is not only an important material optoelectronics, but also in nano-physics and chemistry with great value and scientific significance. As the representatives of Ⅲ-Ⅴ compound semiconductors, the InAs and InP have been widely applied in tunable and optoelectronic devices gearing to the rapid development of semiconductor technology. They have also been intensively studied on for this reason. InAs is one type of semiconductor with small direct band gap, and also one of the extremely important and versatile Ⅲ-Ⅴ semiconductor compound materials with the following prominent physical characteristics, such as higher carrier concentration, lower power consumption, higher mobility, high temperature resistance and anti-radiation. The recent years have seen a most commonly method to change the component of InAs to improve its performance for a wider application.The major target of this research is the electronic structure and optical properties of zinc-blende InAs semiconductor material and ternary mixed crystal-InAs1-xPx. The following research procedure is taken:First, the first-principles methods based on the density functional theory are applied to calculate the InAs lattice constant after the structural optimization, and also the band gap, band gap correction, band structure and density of states on the basis of the lattice optimization. The approximate method applied is the WC gradient correction function method under the scheme of Generalized Gradient Approximation (GGA). Second, the ternary mixed crystal InAs1-xPx electronic structure is calculated. Finally, the InAs and ternary mixed crystal InAs1-xPx optical properties are calculate based on the first-principles methods.The main results of this paper are:First, after the structural optimization, the zinc-blende semiconductors InAs lattice constant is 6.13Awhich matches with the experimental value of 6.05A. When the composition of P is divided into 0,0.125,0.25......0.875,1.0, the corresponding lattice constant is decreasing. The band gap increases from Eg = 0eV. These above values are found to be consistent with the other theoretical results. Second, the ternary mixed crystal InAs1-xPx band gap is smaller than the experimental data, so the band gap value is modified by applying the formula method to be consistent with the experimental data. Finally, with the increase of P element component, the corresponding optical properties such as the dielectric function and loss of energy produce red shift.