Ab-initio Density Functional Theory Core and Concentration of Al Asx P1-x Nanocrystal Alloying Composition

Abstract

Ab-initio Density function theory (DFT) method which coupled with Large Unit Cell (LUC) approximation have been used to simulate elec tronic structure properties. III-V zinc-blende AlP, AlAs semiconductors and their alloy Aluminum Arsenide phosphide Nano crystals structure of dimen sions (1.62 – 2.12)nm which has been calculated as a function of concentration of arsenide (x=0, 0.25, 0.5, 0.75 and 1) and sizes(8, 16, 54 and 64) nanocrystals core atoms respectively. Gaussian 03 code program has been used throughout this study to calculate a physical properties such as energy gap , lattice constant , valence and conduction band as well as density of state (DOS) . Results show that the lattice constant increases with the increas ing in the arsenide concentration in the alloy. The total energy, cohesive energy, electron affinity and ionization potential as well as ionicity for these con centrations have been reported