First-principle study of the atomic arrangement and electronic structure of an array of parallel GaN

碩士 === 國立中山大學 === 物理學系研究所 === 93 === The atomic arrangements and electronic structures of [0001] oriented GaN nanowires with different side surfaces have been studied by the first-principles molecular dynamics (MD) method and the conventional first-principles electronic structure calculation method....

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Main Authors:	Zih-fang Jhang, 張滋芳
Other Authors:	Min-Hsiung Tsai
Format:	Others
Language:	en_US
Published:	2005
Online Access:	http://ndltd.ncl.edu.tw/handle/98871422116189357222

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spelling	ndltd-TW-093NSYS51980212015-12-23T04:08:15Z http://ndltd.ncl.edu.tw/handle/98871422116189357222 First-principle study of the atomic arrangement and electronic structure of an array of parallel GaN 以第一原理計算方法研究平行氮化鎵奈米線陣列的原子排列及電子結構 Zih-fang Jhang 張滋芳碩士國立中山大學物理學系研究所 93 The atomic arrangements and electronic structures of [0001] oriented GaN nanowires with different side surfaces have been studied by the first-principles molecular dynamics (MD) method and the conventional first-principles electronic structure calculation method. It is found that due to the dangling bond effects, the Ga-N bonds on the side surfaces of the nanowire tilt with Ga surface atoms moving inward. The radius of the nanowire is found to be reduced with respect to the wire truncated from a bulk GaN solid, which can be attributed to the surface tension effect. Due to the large ratio between the numbers of surface atoms and bulk atoms, the electronic structures of these nanowires are very different from those of bulk and films due to the large number of surface atoms or dangling-bond states, so that a bulk-like energy gap can not be clearly defined. Min-Hsiung Tsai 蔡民雄 2005 學位論文 ; thesis 59 en_US
collection	NDLTD
language	en_US
format	Others
sources	NDLTD
description	碩士 === 國立中山大學 === 物理學系研究所 === 93 === The atomic arrangements and electronic structures of [0001] oriented GaN nanowires with different side surfaces have been studied by the first-principles molecular dynamics (MD) method and the conventional first-principles electronic structure calculation method. It is found that due to the dangling bond effects, the Ga-N bonds on the side surfaces of the nanowire tilt with Ga surface atoms moving inward. The radius of the nanowire is found to be reduced with respect to the wire truncated from a bulk GaN solid, which can be attributed to the surface tension effect. Due to the large ratio between the numbers of surface atoms and bulk atoms, the electronic structures of these nanowires are very different from those of bulk and films due to the large number of surface atoms or dangling-bond states, so that a bulk-like energy gap can not be clearly defined.
author2	Min-Hsiung Tsai
author_facet	Min-Hsiung Tsai Zih-fang Jhang 張滋芳
author	Zih-fang Jhang 張滋芳
spellingShingle	Zih-fang Jhang 張滋芳 First-principle study of the atomic arrangement and electronic structure of an array of parallel GaN
author_sort	Zih-fang Jhang
title	First-principle study of the atomic arrangement and electronic structure of an array of parallel GaN
title_short	First-principle study of the atomic arrangement and electronic structure of an array of parallel GaN
title_full	First-principle study of the atomic arrangement and electronic structure of an array of parallel GaN
title_fullStr	First-principle study of the atomic arrangement and electronic structure of an array of parallel GaN
title_full_unstemmed	First-principle study of the atomic arrangement and electronic structure of an array of parallel GaN
title_sort	first-principle study of the atomic arrangement and electronic structure of an array of parallel gan
publishDate	2005
url	http://ndltd.ncl.edu.tw/handle/98871422116189357222
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First-principle study of the atomic arrangement and electronic structure of an array of parallel GaN

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