| 氮化铟(0001)干净和缺陷表面结构研究 |
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| 引用本文： | 戴宪起,王建利,闫慧娟.氮化铟(0001)干净和缺陷表面结构研究[J].河南师范大学学报(自然科学版),2008,36(2):50-53. |
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| 作者姓名： | 戴宪起 王建利 闫慧娟 |
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| 作者单位： | 河南师范大学,物理与信息工程学院,河南,新乡,453007 |
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| 基金项目： | 国家自然科学基金
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河南省高校科技创新人才支持计划 |
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| 摘 要： | 利用第一原理研究了纤锌矿结构InN(0001)表面结构.用两种势(US-PP和PAW)对氮化铟晶格常数优化,用US-PP势计算值和实验值符合的更好.US-PP势总能计算表明氮吸附在InN(0001)面的(2×2)结构H3位最稳定,铟吸附在InN(0001)面的(1×2)结构T4位最稳定.InN(0001)表面容易形成铟层,氮空位很可能是造成n型InN的高载流子浓度的施主.
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| 关 键 词： | 吸附 第一性原理 InN 形成能 |
| 文章编号： | 1000-2367(2008)02-0050-04 |
| 修稿时间： | 2006年11月13 |
First-principles Study of Clean and Defects Induced InN(0001) Surface |
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| DAI Xian-qi,WANG Jian-li,YAN Hui-juan.First-principles Study of Clean and Defects Induced InN(0001) Surface[J].Journal of Henan Normal University(Natural Science),2008,36(2):50-53. |
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| Authors: | DAI Xian-qi WANG Jian-li YAN Hui-juan |
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| Abstract: | First-principle calculations are performed to investigate the structure of InN(0001) surface.Lattice constants of wurtzite InN crystal are optimized by the total energy minimization with US-PP and PAW.The results by using US-PP accord better with the experimentally results than that by using PAW.Of all the adsorbate-induced structures,the total energy optimization indicates that the structure with N-adatom at H3 on InN(0001)-(2×2) surface is the most energetically favorable,and the structure with In-adatom at T4 on InN(0001)-(1×2) surface is the most energetically favorable.It is easy to form indium layers on InN(0001) surface.Nitrogen vacancies are possible candidate for n-type conductivity of InN with a very high background carrier concentration. |
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| Keywords: | Adsorption First-principles Indium nitride Formation energy |
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