| ZnO能带及态密度的密度泛函理论研究 |
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| 引用本文： | 郭连权,武鹤楠,刘嘉慧,马贺,宋开颜,李大业.ZnO能带及态密度的密度泛函理论研究[J].人工晶体学报,2009,38(2):440-444. |
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| 作者姓名： | 郭连权 武鹤楠 刘嘉慧 马贺 宋开颜 李大业 |
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| 作者单位： | 沈阳工业大学理学院,沈阳,110023;沈阳工业大学基础教育学院,沈阳,110023 |
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| 基金项目： | 沈阳工业大学博士基金 |
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| 摘 要： | 本文采用基于密度泛函理论框架下第一性原理的平面波赝势方法,并采用局域密度近似(LDA)理论和ABINIT软件对ZnO电子结构进行了计算.得到了ZnO的能带和态密度曲线.研究表明,ZnO的价带基本上可以分为三个区域,即下价带区、上价带区和位于-18.1 eV处的宽度为1.1 eV的价带;导带部分主要是由Zn的4s态贡献的,O的2p态在该区域内具有微弱的贡献;ZnO是一种直接宽禁带半导体,导带底和价带顶位于布里渊区中心处,带隙为0.9 eV,相对比较该结果优于一些文献给出的计算值.
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| 关 键 词： | ZnO 第一性原理 密度泛函理论 能带 带隙 |
Density Functional Theory Study on Energy Band and Density of States of ZnO |
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| GUO Lian-quan,WU He-nan,LIU Jia-hui,MA He,SONG Kai-yan,LI Da-ye.Density Functional Theory Study on Energy Band and Density of States of ZnO[J].Journal of Synthetic Crystals,2009,38(2):440-444. |
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| Authors: | GUO Lian-quan WU He-nan LIU Jia-hui MA He SONG Kai-yan LI Da-ye |
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| Institution: | 1.School of Science;Shenyang University of Technology;Shenyang 110023;China;2.School of Elementary Education;China |
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| Abstract: | The electrical structure of ZnO is calculated by first principles pseudo-potential approach of the plane wave based upon the density functional theory (DFT) using local density approximation (LDA) and ABINIT package. The curves of energy band and density of states (DOS) of ZnO are gained. After analyzing it's known that the valence band can be basically divided into three regions, i.e. lower valence band, upper valence band and the one located in -18.1 eV with the width of 1.1 eV; the part of conduction ban... |
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| Keywords: | ZnO |
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