Computationally predicted energies and properties of defects in GaN

Abstract Recent developments in theoretical techniques have significantly improved the predictive power of density-functional-based calculations. In this review, we discuss how such advancements have enabled improved understanding of native point defects in GaN. We review the methodologies for the c...

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Autores principales:	John L. Lyons, Chris G. Van de Walle
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/657d76a596534112a515e6059bee56eb
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spelling	oai:doaj.org-article:657d76a596534112a515e6059bee56eb2021-12-02T15:18:49ZComputationally predicted energies and properties of defects in GaN10.1038/s41524-017-0014-22057-3960https://doaj.org/article/657d76a596534112a515e6059bee56eb2017-03-01T00:00:00Zhttps://doi.org/10.1038/s41524-017-0014-2https://doaj.org/toc/2057-3960Abstract Recent developments in theoretical techniques have significantly improved the predictive power of density-functional-based calculations. In this review, we discuss how such advancements have enabled improved understanding of native point defects in GaN. We review the methodologies for the calculation of point defects, and discuss how techniques for overcoming the band-gap problem of density functional theory affect native defect calculations. In particular, we examine to what extent calculations performed with semilocal functionals (such as the generalized gradient approximation), combined with correction schemes, can produce accurate results. The properties of vacancy, interstitial, and antisite defects in GaN are described, as well as their interaction with common impurities. We also connect the first-principles results to experimental observations, and discuss how native defects and their complexes impact the performance of nitride devices. Overall, we find that lower-cost functionals, such as the generalized gradient approximation, combined with band-edge correction schemes can produce results that are qualitatively correct. However, important physics may be missed in some important cases, particularly for optical transitions and when carrier localization occurs.John L. LyonsChris G. Van de WalleNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 3, Iss 1, Pp 1-10 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 John L. Lyons Chris G. Van de Walle Computationally predicted energies and properties of defects in GaN
description	Abstract Recent developments in theoretical techniques have significantly improved the predictive power of density-functional-based calculations. In this review, we discuss how such advancements have enabled improved understanding of native point defects in GaN. We review the methodologies for the calculation of point defects, and discuss how techniques for overcoming the band-gap problem of density functional theory affect native defect calculations. In particular, we examine to what extent calculations performed with semilocal functionals (such as the generalized gradient approximation), combined with correction schemes, can produce accurate results. The properties of vacancy, interstitial, and antisite defects in GaN are described, as well as their interaction with common impurities. We also connect the first-principles results to experimental observations, and discuss how native defects and their complexes impact the performance of nitride devices. Overall, we find that lower-cost functionals, such as the generalized gradient approximation, combined with band-edge correction schemes can produce results that are qualitatively correct. However, important physics may be missed in some important cases, particularly for optical transitions and when carrier localization occurs.
format	article
author	John L. Lyons Chris G. Van de Walle
author_facet	John L. Lyons Chris G. Van de Walle
author_sort	John L. Lyons
title	Computationally predicted energies and properties of defects in GaN
title_short	Computationally predicted energies and properties of defects in GaN
title_full	Computationally predicted energies and properties of defects in GaN
title_fullStr	Computationally predicted energies and properties of defects in GaN
title_full_unstemmed	Computationally predicted energies and properties of defects in GaN
title_sort	computationally predicted energies and properties of defects in gan
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/657d76a596534112a515e6059bee56eb
work_keys_str_mv	AT johnllyons computationallypredictedenergiesandpropertiesofdefectsingan AT chrisgvandewalle computationallypredictedenergiesandpropertiesofdefectsingan
_version_	1718387449051217920

Computationally predicted energies and properties of defects in GaN

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