Impact of polytypism on the ground state properties of zinc oxide: A first-principles study
| Autor: | M. Ferhat, A. Menad, Ali Zaoui, M.E. Benmalti |
|---|---|
| Přispěvatelé: | Laboratoire de Génie Civil et Géo-Environnement (LGCgE) - ULR 4515 (LGCgE), Université d'Artois (UA)-Université de Lille-Ecole nationale supérieure Mines-Télécom Lille Douai (IMT Lille Douai), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)-JUNIA (JUNIA), Université de Lille, Université catholique de Lille (UCL)-Université catholique de Lille (UCL) |
| Rok vydání: | 2020 |
| Předmět: |
010302 applied physics
Materials science Condensed matter physics First-principles Phonon Stacking General Physics and Astronomy Band structure 02 engineering and technology Electronic structure Crystal structure 021001 nanoscience & nanotechnology 01 natural sciences Piezoelectricity lcsh:QC1-999 [SPI.GCIV]Engineering Sciences [physics]/Civil Engineering Tetragonal crystal system 0103 physical sciences ZnO 0210 nano-technology Electronic band structure Polymorphs lcsh:Physics Wurtzite crystal structure |
| Zdroj: | Results in Physics Results in Physics, 2020, 18, ⟨10.1016/j.rinp.2020.103316⟩ Results in Physics, Vol 18, Iss, Pp 103316-(2020) |
| ISSN: | 2211-3797 |
| DOI: | 10.1016/j.rinp.2020.103316 |
| Popis: | The last past two decades have witnessed tremendous scientific and technological interest in zinc-oxide (ZnO), a wide-band gap II-VI semiconductor with unparalleled optoelectronic, piezoelectric, thermal and transport properties. Herein, we present a clear view of the electronic structure properties of cubic (3C), hexagonal (2H, 4H, and 6H) and body-centered tetragonal polytypes of ZnO using stat-of-the-art first-principles pseudopotentials method. All the crystal structures studied evince marked energetic stabilities, rivaling with the ground-state wurtzite 2H phase. Furthermore, the calculations of the elastic constants and phonon dispersion evidence the mechanical and dynamical stabilities of the four ZnO-polymorphs. In addition, the impact of the stacking order on the structural, energetic, electronic, piezoelectric, and dynamical properties is explored and examined. |
| Databáze: | OpenAIRE |
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