DFT-Based Studies on Carbon Adsorption on the wz-GaN Surfaces and the Influence of Point Defects on the Stability of the Diamond–GaN Interfaces

Integration of diamond with GaN-based high-electron-mobility transistors improves thermal management, influencing the reliability, performance, and lifetime of GaN-based devices. The current GaN-on-diamond integration technology requires precise interface engineering and appropriate interfacial laye...

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Autores principales:	Malgorzata Sznajder, Roman Hrytsak
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	diamond crystal gallium nitride (GaN) adsorption heterojunction interface structure defects Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
Acceso en línea:	https://doaj.org/article/f79858c7738e4e90aad829578516e9ca
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spelling	oai:doaj.org-article:f79858c7738e4e90aad829578516e9ca2021-11-11T18:05:55ZDFT-Based Studies on Carbon Adsorption on the wz-GaN Surfaces and the Influence of Point Defects on the Stability of the Diamond–GaN Interfaces10.3390/ma142165321996-1944https://doaj.org/article/f79858c7738e4e90aad829578516e9ca2021-10-01T00:00:00Zhttps://www.mdpi.com/1996-1944/14/21/6532https://doaj.org/toc/1996-1944Integration of diamond with GaN-based high-electron-mobility transistors improves thermal management, influencing the reliability, performance, and lifetime of GaN-based devices. The current GaN-on-diamond integration technology requires precise interface engineering and appropriate interfacial layers. In this respect, we performed first principles calculation on the stability of diamond–GaN interfaces in the framework of density functional theory. Initially, some stable adsorption sites of C atoms were found on the Ga- and N-terminated surfaces that enabled the creation of a flat carbon monolayer. Following this, a model of diamond–GaN heterojunction with the growth direction [111] was constructed based on carbon adsorption results on GaN{0001} surfaces. Finally, we demonstrate the ways of improving the energetic stability of diamond–GaN interfaces by means of certain reconstructions induced by substitutional dopants present in the topmost GaN substrate’s layer.Malgorzata SznajderRoman HrytsakMDPI AGarticlediamond crystalgallium nitride (GaN)adsorptionheterojunctioninterface structuredefectsTechnologyTElectrical engineering. Electronics. Nuclear engineeringTK1-9971Engineering (General). Civil engineering (General)TA1-2040MicroscopyQH201-278.5Descriptive and experimental mechanicsQC120-168.85ENMaterials, Vol 14, Iss 6532, p 6532 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	diamond crystal gallium nitride (GaN) adsorption heterojunction interface structure defects Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85
spellingShingle	diamond crystal gallium nitride (GaN) adsorption heterojunction interface structure defects Technology T Electrical engineering. Electronics. Nuclear engineering TK1-9971 Engineering (General). Civil engineering (General) TA1-2040 Microscopy QH201-278.5 Descriptive and experimental mechanics QC120-168.85 Malgorzata Sznajder Roman Hrytsak DFT-Based Studies on Carbon Adsorption on the wz-GaN Surfaces and the Influence of Point Defects on the Stability of the Diamond–GaN Interfaces
description	Integration of diamond with GaN-based high-electron-mobility transistors improves thermal management, influencing the reliability, performance, and lifetime of GaN-based devices. The current GaN-on-diamond integration technology requires precise interface engineering and appropriate interfacial layers. In this respect, we performed first principles calculation on the stability of diamond–GaN interfaces in the framework of density functional theory. Initially, some stable adsorption sites of C atoms were found on the Ga- and N-terminated surfaces that enabled the creation of a flat carbon monolayer. Following this, a model of diamond–GaN heterojunction with the growth direction [111] was constructed based on carbon adsorption results on GaN{0001} surfaces. Finally, we demonstrate the ways of improving the energetic stability of diamond–GaN interfaces by means of certain reconstructions induced by substitutional dopants present in the topmost GaN substrate’s layer.
format	article
author	Malgorzata Sznajder Roman Hrytsak
author_facet	Malgorzata Sznajder Roman Hrytsak
author_sort	Malgorzata Sznajder
title	DFT-Based Studies on Carbon Adsorption on the wz-GaN Surfaces and the Influence of Point Defects on the Stability of the Diamond–GaN Interfaces
title_short	DFT-Based Studies on Carbon Adsorption on the wz-GaN Surfaces and the Influence of Point Defects on the Stability of the Diamond–GaN Interfaces
title_full	DFT-Based Studies on Carbon Adsorption on the wz-GaN Surfaces and the Influence of Point Defects on the Stability of the Diamond–GaN Interfaces
title_fullStr	DFT-Based Studies on Carbon Adsorption on the wz-GaN Surfaces and the Influence of Point Defects on the Stability of the Diamond–GaN Interfaces
title_full_unstemmed	DFT-Based Studies on Carbon Adsorption on the wz-GaN Surfaces and the Influence of Point Defects on the Stability of the Diamond–GaN Interfaces
title_sort	dft-based studies on carbon adsorption on the wz-gan surfaces and the influence of point defects on the stability of the diamond–gan interfaces
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/f79858c7738e4e90aad829578516e9ca
work_keys_str_mv	AT malgorzatasznajder dftbasedstudiesoncarbonadsorptiononthewzgansurfacesandtheinfluenceofpointdefectsonthestabilityofthediamondganinterfaces AT romanhrytsak dftbasedstudiesoncarbonadsorptiononthewzgansurfacesandtheinfluenceofpointdefectsonthestabilityofthediamondganinterfaces
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DFT-Based Studies on Carbon Adsorption on the wz-GaN Surfaces and the Influence of Point Defects on the Stability of the Diamond–GaN Interfaces

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