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Dynamics Studies of Nitrogen Interstitial in GaN from Ab Initio Calculations

Understanding the properties of defects is crucial to design higher performance semiconductor materials because they influence the electronic and optical properties significantly. Using ab initio calculations, the dynamics properties of nitrogen interstitial in GaN material, including the configurat...

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Autores principales: He, Huan, Liu, Wenbo, Zhang, Pengbo, Liao, Wenlong, Tong, Dayin, Yang, Lin, He, Chaohui, Zang, Hang, Zong, Hongxiang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7475889/
https://www.ncbi.nlm.nih.gov/pubmed/32824409
http://dx.doi.org/10.3390/ma13163627
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author He, Huan
Liu, Wenbo
Zhang, Pengbo
Liao, Wenlong
Tong, Dayin
Yang, Lin
He, Chaohui
Zang, Hang
Zong, Hongxiang
author_facet He, Huan
Liu, Wenbo
Zhang, Pengbo
Liao, Wenlong
Tong, Dayin
Yang, Lin
He, Chaohui
Zang, Hang
Zong, Hongxiang
author_sort He, Huan
collection PubMed
description Understanding the properties of defects is crucial to design higher performance semiconductor materials because they influence the electronic and optical properties significantly. Using ab initio calculations, the dynamics properties of nitrogen interstitial in GaN material, including the configuration, migration, and interaction with vacancy were systematically investigated in the present work. By introducing different sites of foreign nitrogen atom, the most stable configuration of nitrogen interstitial was calculated to show a threefold symmetry in each layer and different charge states were characterized, respectively. In the researches of migration, two migration paths, in-plane and out-of-plane, were considered. With regards to the in-plane migration, an intermediated rotation process was observed first time. Due to this rotation behavior, two different barriers were demonstrated to reveal that the migration is an anisotropic behavior. Additionally, charged nitrogen Frenkel pair was found to be a relatively stable defect complex and its well separation distance was about 3.9 Å. Part of our results are in good agreement with the experimental results, and our work provides underlying insights of the identification and dynamics of nitrogen interstitial in GaN material. This study of defects in GaN material is useful to establish a more complete theory and improve the performance of GaN-based devices.
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spelling pubmed-74758892020-09-17 Dynamics Studies of Nitrogen Interstitial in GaN from Ab Initio Calculations He, Huan Liu, Wenbo Zhang, Pengbo Liao, Wenlong Tong, Dayin Yang, Lin He, Chaohui Zang, Hang Zong, Hongxiang Materials (Basel) Article Understanding the properties of defects is crucial to design higher performance semiconductor materials because they influence the electronic and optical properties significantly. Using ab initio calculations, the dynamics properties of nitrogen interstitial in GaN material, including the configuration, migration, and interaction with vacancy were systematically investigated in the present work. By introducing different sites of foreign nitrogen atom, the most stable configuration of nitrogen interstitial was calculated to show a threefold symmetry in each layer and different charge states were characterized, respectively. In the researches of migration, two migration paths, in-plane and out-of-plane, were considered. With regards to the in-plane migration, an intermediated rotation process was observed first time. Due to this rotation behavior, two different barriers were demonstrated to reveal that the migration is an anisotropic behavior. Additionally, charged nitrogen Frenkel pair was found to be a relatively stable defect complex and its well separation distance was about 3.9 Å. Part of our results are in good agreement with the experimental results, and our work provides underlying insights of the identification and dynamics of nitrogen interstitial in GaN material. This study of defects in GaN material is useful to establish a more complete theory and improve the performance of GaN-based devices. MDPI 2020-08-17 /pmc/articles/PMC7475889/ /pubmed/32824409 http://dx.doi.org/10.3390/ma13163627 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
He, Huan
Liu, Wenbo
Zhang, Pengbo
Liao, Wenlong
Tong, Dayin
Yang, Lin
He, Chaohui
Zang, Hang
Zong, Hongxiang
Dynamics Studies of Nitrogen Interstitial in GaN from Ab Initio Calculations
title Dynamics Studies of Nitrogen Interstitial in GaN from Ab Initio Calculations
title_full Dynamics Studies of Nitrogen Interstitial in GaN from Ab Initio Calculations
title_fullStr Dynamics Studies of Nitrogen Interstitial in GaN from Ab Initio Calculations
title_full_unstemmed Dynamics Studies of Nitrogen Interstitial in GaN from Ab Initio Calculations
title_short Dynamics Studies of Nitrogen Interstitial in GaN from Ab Initio Calculations
title_sort dynamics studies of nitrogen interstitial in gan from ab initio calculations
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7475889/
https://www.ncbi.nlm.nih.gov/pubmed/32824409
http://dx.doi.org/10.3390/ma13163627
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