A  Density Functional Calculations for InxGa1-xAs Nanostructure

Ameera   Jawad Kadhm; Hiyam  Ch. Maged; Hanaa   Kadem Essa

doi:10.47831/mjpas.v4i3.538

Authors

Ameera Jawad Kadhm Department of Physics, College of Education , Al-Mustansiriyah University
Hiyam Ch. Maged Department of Physics, College of Education , Al-Mustansiriyah University
Hanaa Kadem Essa Department of Physics, College of Education, Al-Mustansiriyah University

DOI:

https://doi.org/10.47831/mjpas.v4i3.538

Keywords:

InₓGa₁, As nanocrystals, Density Functional Theory (DFT), Electrostatic properties, Quantum confinement effects

Abstract

The electrostatic and structural properties of InₓGa₁₋ₓAs nanocrystals were investigated with
density functional theory (DFT) in conjunction with large unit cell (LUC). The calculations were
carried out for 16 and 64 atom nanocrystals with indium compositions of x = 0.00, 0.25, 0.50,
and 1.00 in 3D periodic boundary condition. All the calculations were carried out on the
B3LYP functional and 6-31G basis set with the assistance of Gaussian 09 software. The results
demonstrate that an increase in indium is accompanied by a systematical growth of the lattice
constants and a reduce in the electronic band gap, which is in agreement with quantum
confinement and the alloying effect. Other properties, such as the total and cohesive energies,
electron affinity, ionisation energy and ionicity, also showed significant size-dependent and
composition-dependent differences. The results indicate strong atomic-configuration dependent
electronic properties of the material that shed light on its potential application in nextgeneration nanoelectronics and photonics