| Titre : |
First principle study of the physical properties of a twodimensional nitride compound |
| Type de document : |
texte imprimé |
| Auteurs : |
Nada BELMOKHI, Auteur ; A Meziani, Directeur de thèse |
| Editeur : |
CONSTANTINE [ALGERIE] : Université Frères Mentouri Constantine |
| Année de publication : |
2021 |
| Importance : |
87 f. |
| Format : |
30 cm. |
| Note générale : |
Une copie electronique PDF disponible au BUC |
| Langues : |
Anglais (eng) |
| Catégories : |
Sciences Exactes:Physique
|
| Tags : |
Two dimensional materials III-nitride binaries structural properties electronic
properties density functional theory. |
| Index. décimale : |
530 Physique |
| Résumé : |
Because of their unique potential applications, bulk group III-nitrides; AlN, InN and GaN,
were and are still an active domain of research. The appearance of recent experimental
investigations achieving the development of ultrathin 2D GaN and AlN on substrates have
increased the relevance of research on the 2D configuration of nitrides.They allow electronics
to be smaller and better than previously believed feasible, 2D AlN, InN and GaN, with their
thin structures and predicted band gaps, they can be used in optoelectronic, photocatalyst or
photoelectronic applications.
In this dissertation, we present first-principles calculations of the structural and electronic
properties of two-dimensional Aluminum nitride, Gallium nitride and Indium nitride.
First, we have calculated structural properties to determine the stable configuration and its
lattice parameter, bond lengths and cohesive energy, then we moved to the electronic
properties, where we determined the band gap energy, band structure, total and projected
density of state and effective mass of electron and hole.
The results of former calculations were compared to other theoretical works of 2D and 3D
configurations, showing a good agreement, and to the bulk configuration.
We also studied tailoring the band gap of the previously mentioned compounds by a biaxial
compressive and tensile strain and analyze its effects on the electronic properties.
The computed calculations here were based on an ab initio calculation within the framework
of the density functional theory (DFT), by using the pseudopotential plane-wave method,
LDA, PBE and HSE XC functionals and Including vdW's correction GRIMME D2. |
| Diplome : |
Master 2 |
| Permalink : |
https://bu.umc.edu.dz/master/index.php?lvl=notice_display&id=15109 |
First principle study of the physical properties of a twodimensional nitride compound [texte imprimé] / Nada BELMOKHI, Auteur ; A Meziani, Directeur de thèse . - CONSTANTINE [ALGERIE] : Université Frères Mentouri Constantine, 2021 . - 87 f. ; 30 cm. Une copie electronique PDF disponible au BUC Langues : Anglais ( eng)
| Catégories : |
Sciences Exactes:Physique
|
| Tags : |
Two dimensional materials III-nitride binaries structural properties electronic
properties density functional theory. |
| Index. décimale : |
530 Physique |
| Résumé : |
Because of their unique potential applications, bulk group III-nitrides; AlN, InN and GaN,
were and are still an active domain of research. The appearance of recent experimental
investigations achieving the development of ultrathin 2D GaN and AlN on substrates have
increased the relevance of research on the 2D configuration of nitrides.They allow electronics
to be smaller and better than previously believed feasible, 2D AlN, InN and GaN, with their
thin structures and predicted band gaps, they can be used in optoelectronic, photocatalyst or
photoelectronic applications.
In this dissertation, we present first-principles calculations of the structural and electronic
properties of two-dimensional Aluminum nitride, Gallium nitride and Indium nitride.
First, we have calculated structural properties to determine the stable configuration and its
lattice parameter, bond lengths and cohesive energy, then we moved to the electronic
properties, where we determined the band gap energy, band structure, total and projected
density of state and effective mass of electron and hole.
The results of former calculations were compared to other theoretical works of 2D and 3D
configurations, showing a good agreement, and to the bulk configuration.
We also studied tailoring the band gap of the previously mentioned compounds by a biaxial
compressive and tensile strain and analyze its effects on the electronic properties.
The computed calculations here were based on an ab initio calculation within the framework
of the density functional theory (DFT), by using the pseudopotential plane-wave method,
LDA, PBE and HSE XC functionals and Including vdW's correction GRIMME D2. |
| Diplome : |
Master 2 |
| Permalink : |
https://bu.umc.edu.dz/master/index.php?lvl=notice_display&id=15109 |
|
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