First-principles calculation of structural, optoelectronic properties of the cubic Al x Ga y In 1-x-y N quaternary alloys matching on AlN substrate, within modified Becke–Johnson (mBJ) exchange potential
A theoretical study of zinc-blende quaternary alloys AlxGayIn1-x-y N (x = 0.343, 0.468, 0.593 and y = 0.375, 0.5, 0.625) grown on AlN substrate where the lattice match condition is 〈ABS−P〉y=1,25(1−x). The full-potential linearized augmented plane wave method (FP-LAPW) was used to determine the varia...
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| Format: | Article |
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Elsevier
2016
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| author | Amina, B. Lachebi, A. Shuhaimi, A. Rahman, S.A. Abid, H. |
| author_facet | Amina, B. Lachebi, A. Shuhaimi, A. Rahman, S.A. Abid, H. |
| author_sort | Amina, B. |
| collection | UM |
| description | A theoretical study of zinc-blende quaternary alloys AlxGayIn1-x-y N (x = 0.343, 0.468, 0.593 and y = 0.375, 0.5, 0.625) grown on AlN substrate where the lattice match condition is 〈ABS−P〉y=1,25(1−x). The full-potential linearized augmented plane wave method (FP-LAPW) was used to determine the variations in the bandgap as well as the optical properties. The generalized gradient approximation of Wu and Cohen (WC-GGA) was employed for the exchange-correlation potential to calculate the structural properties and the modified Becke–Johnson potential (TB-mBJ) employed for greater generation of the band gap and the optical properties. The structural properties (lattice parameters and bulk modulus) were assessed for binary, ternary and quaternary compounds. Whenever possible, results were compared with experiments and calculations completed with other computational schemes. The theoretical study of the optoelectronic properties demonstrate that these materials are applicable for optical device working in UV spectrum. |
| first_indexed | 2024-03-06T05:43:23Z |
| format | Article |
| id | um.eprints-17735 |
| institution | Universiti Malaya |
| last_indexed | 2024-03-06T05:43:23Z |
| publishDate | 2016 |
| publisher | Elsevier |
| record_format | dspace |
| spelling | um.eprints-177352017-09-07T05:11:48Z http://eprints.um.edu.my/17735/ First-principles calculation of structural, optoelectronic properties of the cubic Al x Ga y In 1-x-y N quaternary alloys matching on AlN substrate, within modified Becke–Johnson (mBJ) exchange potential Amina, B. Lachebi, A. Shuhaimi, A. Rahman, S.A. Abid, H. QC Physics A theoretical study of zinc-blende quaternary alloys AlxGayIn1-x-y N (x = 0.343, 0.468, 0.593 and y = 0.375, 0.5, 0.625) grown on AlN substrate where the lattice match condition is 〈ABS−P〉y=1,25(1−x). The full-potential linearized augmented plane wave method (FP-LAPW) was used to determine the variations in the bandgap as well as the optical properties. The generalized gradient approximation of Wu and Cohen (WC-GGA) was employed for the exchange-correlation potential to calculate the structural properties and the modified Becke–Johnson potential (TB-mBJ) employed for greater generation of the band gap and the optical properties. The structural properties (lattice parameters and bulk modulus) were assessed for binary, ternary and quaternary compounds. Whenever possible, results were compared with experiments and calculations completed with other computational schemes. The theoretical study of the optoelectronic properties demonstrate that these materials are applicable for optical device working in UV spectrum. Elsevier 2016 Article PeerReviewed Amina, B. and Lachebi, A. and Shuhaimi, A. and Rahman, S.A. and Abid, H. (2016) First-principles calculation of structural, optoelectronic properties of the cubic Al x Ga y In 1-x-y N quaternary alloys matching on AlN substrate, within modified Becke–Johnson (mBJ) exchange potential. Optik, 127 (23). pp. 11577-11587. ISSN 0030-4026, DOI https://doi.org/10.1016/j.ijleo.2016.09.014 <https://doi.org/10.1016/j.ijleo.2016.09.014>. http://dx.doi.org/10.1016/j.ijleo.2016.09.014 doi:10.1016/j.ijleo.2016.09.014 |
| spellingShingle | QC Physics Amina, B. Lachebi, A. Shuhaimi, A. Rahman, S.A. Abid, H. First-principles calculation of structural, optoelectronic properties of the cubic Al x Ga y In 1-x-y N quaternary alloys matching on AlN substrate, within modified Becke–Johnson (mBJ) exchange potential |
| title | First-principles calculation of structural, optoelectronic properties of the cubic Al x Ga y In 1-x-y N quaternary alloys matching on AlN substrate, within modified Becke–Johnson (mBJ) exchange potential |
| title_full | First-principles calculation of structural, optoelectronic properties of the cubic Al x Ga y In 1-x-y N quaternary alloys matching on AlN substrate, within modified Becke–Johnson (mBJ) exchange potential |
| title_fullStr | First-principles calculation of structural, optoelectronic properties of the cubic Al x Ga y In 1-x-y N quaternary alloys matching on AlN substrate, within modified Becke–Johnson (mBJ) exchange potential |
| title_full_unstemmed | First-principles calculation of structural, optoelectronic properties of the cubic Al x Ga y In 1-x-y N quaternary alloys matching on AlN substrate, within modified Becke–Johnson (mBJ) exchange potential |
| title_short | First-principles calculation of structural, optoelectronic properties of the cubic Al x Ga y In 1-x-y N quaternary alloys matching on AlN substrate, within modified Becke–Johnson (mBJ) exchange potential |
| title_sort | first principles calculation of structural optoelectronic properties of the cubic al x ga y in 1 x y n quaternary alloys matching on aln substrate within modified becke johnson mbj exchange potential |
| topic | QC Physics |
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