Electronic Properties of Al Asx P1-x Alloying Composition Nanocrystal, Using Density Functional Theory

Abstract

The structural and the electronic properties of III-V zinc-blende AlP , AlAs semiconductors nanostructure and their alloying composition AlAsxP1-x have been studied in details using ab-initio density functional theory (Ab-initio DFT) at the generalized gradient approximation(GGA) level coupled with large unit cell (LUC) approximation and STO-3G basis set. These calculations for 8 core atoms with concentration of (x=0, 0.25, 0.5, 0.75 and 1) with 3D periodic boundary condition (PBC) effect on electronic properties such as energy gap valance and conduction band width and density of states were included.Gaussian 03 program are prepared to perform computation. Position and properties of atoms which compose these crystals has been used as input data .The final modified LUC-DFT equations are embodied in these computer routines and solved by iterative methods. Results show that the lattice constant and energy gap are increased with increasing the arsenide alloy concentration. The total energy, cohesive energy, electron affinity, ionization potential and iconicity have been reported for these concentrations.