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Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
engineering
First-principles study of the ternary semiconductor alloys (Ga,Al)(As,Sb)
Journal of Alloys and Compounds, Volume 499, No. 1, Year 2010
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Description
First-principles calculations are performed to study the structural, electronic, optical and thermodynamic properties of technologically important AlxGa1-xAs, AlxGa1-xSb, GaAsxSb1-x and AlAsxSb1-x ternary alloys using the full potential-linearized augmented plane wave plus local orbitals method within the density functional theory. We use both Wu-Cohen and Engel-Vosko generalized gradient approximations of the exchange-correlation energy that are based on the optimization of total energy and corresponding potential, respectively. Our investigation on the effect of composition on lattice constant, bulk modulus, ionicity, band gap, effective mass and refractive index for ternary alloys shows almost non-linear dependence on the composition. The bowing of the fundamental gap versus composition predicted by our calculations is in good agreement with available experiment data. The different roles of structural and chemical effects on the gap bowing and its variation with composition are identified and discussed. It is found that charge-exchange effect overwhelms the other contributions to the gap bowing. Besides, a regular-solution model is used to investigate the thermodynamic stability of the alloys which mainly indicates a phase miscibility gap. In addition, the quasi-harmonic Debye model is applied to determine the thermal properties at room temperature. © 2010 Elsevier B.V. All rights reserved.
Authors & Co-Authors
El Haj Hassan, Fouad
Lebanon, Beirut
Université Libanaise
Italy, Trieste
Abdus Salam International Centre for Theoretical Physics
Breidi, A.
Lebanon, Beirut
Université Libanaise
France, Metz
Laboratoire de Chimie et de Physique Approche Multi-échelles Des Milieux Complexes Lcp-a2mc
Ghemid, Sebti
Algeria, Annaba
Université Badji Mokhtar - Annaba
Amrani, Bouhalouane
Algeria, Annaba
Université Badji Mokhtar - Annaba
Meradji, Hocine
Algeria, Annaba
Université Badji Mokhtar - Annaba
Pagès, Olivier
France, Metz
Laboratoire de Chimie et de Physique Approche Multi-échelles Des Milieux Complexes Lcp-a2mc
Statistics
Citations: 53
Authors: 6
Affiliations: 4
Identifiers
Doi:
10.1016/j.jallcom.2010.02.121
ISSN:
09258388
Study Approach
Quantitative