| Li-N共掺ZnO纳米管的第一性原理研究 |
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| 引用本文： | 雷哲锋,王发展,张立岗,王欣,陈霞,王博,尚志新. Li-N共掺ZnO纳米管的第一性原理研究[J]. 人工晶体学报, 2012, 41(1): 221-226 |
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| 作者姓名： | 雷哲锋 王发展 张立岗 王欣 陈霞 王博 尚志新 |
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| 作者单位： | 西安建筑科技大学材料科学与工程学院,西安,710055;西安建筑科技大学机电工程学院,西安,710055;陕西陕焦化工有限公司,渭南,711712 |
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| 基金项目： | 陕西省自然科学基础研究计划重点项目，陕西省纳米材料与技术重点实验室项目，西安市产学研合作项目 |
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| 摘 要： | 采用基于密度泛函理论的计算方法,系列的研究了锯齿型(9,0) ZnO单壁纳米管、Li,N分别掺杂以及Li-2N共掺杂的ZnO纳米管的能带结构、总体态密度、分波态密度.分析发现虽然Li原子单独掺杂不会对纳米管能带结构产生明显影响,但是Li-2N共掺杂比N单独掺杂ZnO纳米管的结构更加稳定,而且Li-2N共掺杂ZnO纳米管是p型简并半导体.
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| 关 键 词： | ZnO纳米管 第一性原理 电子结构 Li-N共掺, |
First-principles Study on Li-N Codoped ZnO Nanotubes |
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| LEI Zhe-feng , WANG Fa-zhan , ZHANG Li-gang , WANG Xin , CHEN Xia , WANG Bo , SHANG Zhi-xin. First-principles Study on Li-N Codoped ZnO Nanotubes[J]. Journal of Synthetic Crystals, 2012, 41(1): 221-226 |
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| Authors: | LEI Zhe-feng WANG Fa-zhan ZHANG Li-gang WANG Xin CHEN Xia WANG Bo SHANG Zhi-xin |
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| Affiliation: | 1 (1.School of Materials Science and Engineering,Xi’an University of Architecture & Technology,Xi’an 710055,China;2.School of Mechanical and Electrical Engineering,Xi’an University of Architecture & Technology,Xi’an 710055,China;3.Shaanxi Tar Chemical Engineering Co.Ltd,Weinan 711712,China)(Received 21 October 2011,accepted 7 November 2011) |
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| Abstract: | Based on the density functional theory,the electronic structure of pure ZnO and N,Li,and Li-2N codoped ZnO nanotube has been investigated.The band structure,total density of states,and partial density of states of ZnO nanotubes were studied.The calculated results show that the stucture of Li-2N codoped zigzag single-wall ZnO nanotubes are more stable than N solely doped,though the Li doping has less influence to the structure,furthermore it is a p-type degenerate semiconductor. |
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| Keywords: | ZnO nanotubes first-principles electronic structure Li-N codoped |
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