Evaluation of the structural, electronic, optical, elastic, mechanical, and vibrational properties of graphene-like g-GaN using density functional theory

In this work, the structural, electronic, optical, elastic, mechanical, and vibrational properties of the graphene-like gallium nitride (g-GaN) were investigated using hybrid functionals. The results of this study showed that g-GaN is a direct bandgap semiconductor and the bandgap of HSE03 GGA (Gene...

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Autor principal:	Geoffrey Tse
Formato:	article
Lenguaje:	EN
Publicado:	AIP Publishing LLC 2021
Materias:	Physics QC1-999
Acceso en línea:	https://doaj.org/article/c281006b68964391b8c3f1d5bc2c01a7
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spelling	oai:doaj.org-article:c281006b68964391b8c3f1d5bc2c01a72021-12-01T18:52:06ZEvaluation of the structural, electronic, optical, elastic, mechanical, and vibrational properties of graphene-like g-GaN using density functional theory2158-322610.1063/5.0063765https://doaj.org/article/c281006b68964391b8c3f1d5bc2c01a72021-11-01T00:00:00Zhttp://dx.doi.org/10.1063/5.0063765https://doaj.org/toc/2158-3226In this work, the structural, electronic, optical, elastic, mechanical, and vibrational properties of the graphene-like gallium nitride (g-GaN) were investigated using hybrid functionals. The results of this study showed that g-GaN is a direct bandgap semiconductor and the bandgap of HSE03 GGA (Generalized Gradient Approximation) is found to be 2.301 eV (1.387 eV). The HSE03 functional corrected the band structure over the GGA functional. The full explanations for the reported band structure’s valence band maximums and conduction band minimums can be provided with the partial density of states. The outcomes of this study showed that the reflectivity reduction of such two-dimensional material is just above 50%. In addition, the absorption spectra clearly speculate that one of these materials could be used to produce light emitting devices covering the vacuum range. The g-GaN was found to be brittle and ionic-covalent in nature. Finally, this study showed that the phonon dispersion can clearly explain the stability issue over the graphene-like phase. The findings of the current work will be useful in exploring the potential applications of g-GaN such as in optoelectronic devices.Geoffrey TseAIP Publishing LLCarticlePhysicsQC1-999ENAIP Advances, Vol 11, Iss 11, Pp 115211-115211-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Physics QC1-999
spellingShingle	Physics QC1-999 Geoffrey Tse Evaluation of the structural, electronic, optical, elastic, mechanical, and vibrational properties of graphene-like g-GaN using density functional theory
description	In this work, the structural, electronic, optical, elastic, mechanical, and vibrational properties of the graphene-like gallium nitride (g-GaN) were investigated using hybrid functionals. The results of this study showed that g-GaN is a direct bandgap semiconductor and the bandgap of HSE03 GGA (Generalized Gradient Approximation) is found to be 2.301 eV (1.387 eV). The HSE03 functional corrected the band structure over the GGA functional. The full explanations for the reported band structure’s valence band maximums and conduction band minimums can be provided with the partial density of states. The outcomes of this study showed that the reflectivity reduction of such two-dimensional material is just above 50%. In addition, the absorption spectra clearly speculate that one of these materials could be used to produce light emitting devices covering the vacuum range. The g-GaN was found to be brittle and ionic-covalent in nature. Finally, this study showed that the phonon dispersion can clearly explain the stability issue over the graphene-like phase. The findings of the current work will be useful in exploring the potential applications of g-GaN such as in optoelectronic devices.
format	article
author	Geoffrey Tse
author_facet	Geoffrey Tse
author_sort	Geoffrey Tse
title	Evaluation of the structural, electronic, optical, elastic, mechanical, and vibrational properties of graphene-like g-GaN using density functional theory
title_short	Evaluation of the structural, electronic, optical, elastic, mechanical, and vibrational properties of graphene-like g-GaN using density functional theory
title_full	Evaluation of the structural, electronic, optical, elastic, mechanical, and vibrational properties of graphene-like g-GaN using density functional theory
title_fullStr	Evaluation of the structural, electronic, optical, elastic, mechanical, and vibrational properties of graphene-like g-GaN using density functional theory
title_full_unstemmed	Evaluation of the structural, electronic, optical, elastic, mechanical, and vibrational properties of graphene-like g-GaN using density functional theory
title_sort	evaluation of the structural, electronic, optical, elastic, mechanical, and vibrational properties of graphene-like g-gan using density functional theory
publisher	AIP Publishing LLC
publishDate	2021
url	https://doaj.org/article/c281006b68964391b8c3f1d5bc2c01a7
work_keys_str_mv	AT geoffreytse evaluationofthestructuralelectronicopticalelasticmechanicalandvibrationalpropertiesofgraphenelikegganusingdensityfunctionaltheory
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Evaluation of the structural, electronic, optical, elastic, mechanical, and vibrational properties of graphene-like g-GaN using density functional theory

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