First principles calculations of Al AsxP1-x ternary nanocrystal alloying composition

Mohammed T. Hussein

doi:10.30723/ijp.v15i33.140

Article Details

First principles calculations of Al AsxP1-x ternary nanocrystal alloying composition

Authors:

Mohammed T. Hussein

Publisher:

University of Baghdad

Journal:

Iraqi Journal of Physics Vol.15 Issue 33, pp.54-62

Document Type:

Article

Publication Date:

1/2017

Document Language:

English

Document ID (Org No.):

2001368990

pISSN:

2664-5548

DOI:

10.30723/ijp.v15i33.140

Keywords:

Abstract:

 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.

Article Details

First principles calculations of Al AsxP1-x ternary nanocrystal alloying composition

Authors:

Mohammed T. Hussein

Publisher:

University of Baghdad

Journal:

Iraqi Journal of Physics Vol.15 Issue 33, pp.54-62

Document Type:

Article

Publication Date:

1/2017

Document Language:

English

Document ID (Org No.):

2001368990

pISSN:

2664-5548

DOI:

10.30723/ijp.v15i33.140

Ab-initio

DFT

Al AsxP1-x alloying composition

Issues

Article Details

First principles calculations of Al AsxP1-x ternary nanocrystal alloying composition

Authors: Mohammed T. Hussein

Publisher: University of Baghdad

Journal: Iraqi Journal of Physics Vol.15 Issue 33, pp.54-62

Document Type: Article

Publication Date: 1/2017

Document Language: English

Document ID (Org No.): 2001368990

pISSN: 2664-5548

DOI: 10.30723/ijp.v15i33.140

Ab-initio

DFT

Al AsxP1-x alloying composition

Issues

Authors:

Mohammed T. Hussein

Publisher:

University of Baghdad

Journal:

Iraqi Journal of Physics Vol.15 Issue 33, pp.54-62

Document Type:

Article

Publication Date:

1/2017

Document Language:

English

Document ID (Org No.):

2001368990

pISSN:

2664-5548

DOI:

10.30723/ijp.v15i33.140