Defects in gallium nitride nanowires: First principles calculations

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	Defects in gallium nitride nanowires: First principles calculations
	Wang ZG (Wang Zhiguo) ; Li JB (Li Jingbo) ; Gao F (Gao Fei) ; Weber WJ (Weber William J.)
刊名	journal of applied physics
	2010
卷号	108 期号:4 页码:art. no. 044305
关键词	CHEMICAL-VAPOR-DEPOSITION GAN NANOWIRES NATIVE DEFECTS COMPLEXES EPITAXY GROWTH ARRAYS
通讯作者	wang, zg, univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. e-mail address: zgwang@uestc.edu.cn
合作状况	国际
英文摘要	atomic configurations and formation energies of native defects in an unsaturated gan nanowire grown along the [001] direction and with (100) lateral facets are studied using large-scale ab initio calculation. cation and anion vacancies, antisites, and interstitials in the neutral charge state are all considered. the configurations of these defects in the core region and outermost surface region of the nanowire are different. the atomic configurations of the defects in the core region are same as those in the bulk gan, and the formation energy is large. the defects at the surface show different atomic configurations with low formation energy. starting from a ga vacancy at the edge of the side plane of the nanowire, a n-n split interstitial is formed after relaxation. as a n site is replaced by a ga atom in the suboutermost layer, the ga atom will be expelled out of the outermost layers and leaves a vacancy at the original n site. the ga interstitial at the outmost surface will diffuse out by interstitialcy mechanism. for all the tested cases n-n split interstitials are easily formed with low formation energy in the nanowires, indicating n-2 molecular will appear in the gan nanowire, which agrees well with experimental findings.; submitted by 阎军 (yanj@red.semi.ac.cn) on 2010-10-11t05:43:00z no. of bitstreams: 1 defects in gallium nitride nanowires：first principles calculations.pdf: 892108 bytes, checksum: 7313f6ef565ee02c6f646ce05bf38f5f (md5); approved for entry into archive by 阎军(yanj@red.semi.ac.cn) on 2010-10-11t06:01:32z (gmt) no. of bitstreams: 1 defects in gallium nitride nanowires：first principles calculations.pdf: 892108 bytes, checksum: 7313f6ef565ee02c6f646ce05bf38f5f (md5); made available in dspace on 2010-10-11t06:01:32z (gmt). no. of bitstreams: 1 defects in gallium nitride nanowires：first principles calculations.pdf: 892108 bytes, checksum: 7313f6ef565ee02c6f646ce05bf38f5f (md5) previous issue date: 2010; z. wang was financially supported by the national natural science foundation of china (grant no. 10704014), the young scientists foundation of sichuan (grant no. 09zq026-029), and uestc (grant no. jx0731). j. li gratefully acknowledges financial support from the "one-hundred talents plan" of the chinese academy of sciences. f. gao and w. j. weber were supported by the division of materials sciences and engineering, office of basic energy sciences, u.s. department of energy under contract no. de-ac05-76rl01830.; 国际
学科主题	半导体物理
收录类别	SCI
资助信息	z. wang was financially supported by the national natural science foundation of china (grant no. 10704014), the young scientists foundation of sichuan (grant no. 09zq026-029), and uestc (grant no. jx0731). j. li gratefully acknowledges financial support from the "one-hundred talents plan" of the chinese academy of sciences. f. gao and w. j. weber were supported by the division of materials sciences and engineering, office of basic energy sciences, u.s. department of energy under contract no. de-ac05-76rl01830.
语种	英语
公开日期	2010-10-11 ; 2010-10-15
内容类型	期刊论文
源URL	[http://ir.semi.ac.cn/handle/172111/13546]
专题	半导体研究所_半导体超晶格国家重点实验室
推荐引用方式 GB/T 7714	Wang ZG ,Li JB ,Gao F ,et al. Defects in gallium nitride nanowires: First principles calculations[J]. journal of applied physics,2010,108(4):art. no. 044305.
APA	Wang ZG ,Li JB ,Gao F ,&Weber WJ .(2010).Defects in gallium nitride nanowires: First principles calculations.journal of applied physics,108(4),art. no. 044305.
MLA	Wang ZG ,et al."Defects in gallium nitride nanowires: First principles calculations".journal of applied physics 108.4(2010):art. no. 044305.