Open AccessFirst principles calculations of Al AsxP1-x ternary nanocrystal alloying composition
Author(s) -
Mohammed T. Hussein
Publication year - 2019
Publication title -
iraqi journal of physics
Language(s) - English
Resource type - Journals
eISSN - 2664-5548
pISSN - 2070-4003
DOI - 10.30723/ijp.v15i33.140
Subject(s) - arsenide , lattice constant , materials science , ternary operation , density functional theory , ab initio , band gap , valence (chemistry) , ab initio quantum chemistry methods , alloy , condensed matter physics , gallium arsenide , computational chemistry , chemistry , molecule , optoelectronics , metallurgy , physics , organic chemistry , computer science , diffraction , optics , programming language
III-V zinc-blende AlP, AlAs semiconductors and their alloy Aluminum Arsenide phosphide Al AsxP1-x ternary nanocrystals have been investigated using Ab- initio density functional theory (Ab-initio-DFT) at the generalized-gradient approximation (GGA) level with STO-3G basis set coupled with large unit cell method (LUC). The dimension of crystal is found around (1.56 – 2.24) nm at a function of increasing the sizes (8, 16, 54, 64) with different concentration of arsenide (x=0, 0.25, 0.5, 0.75 and 1) respectively. Gaussian 03 code program has been used throughout this study to calculate some of the physical properties such as the electronic properties energy gap, lattice constant, valence and conduction band as well as density of state. Results show that the lattice constant increases with the increasing in the arsenide concentration in the alloy. The total energy, cohesive energy, electron affinity and ionization potential as well as ionicity for these concentrations have been reported.