第一性原理研究ZnS掺V的光学性质和电子结构

何开华; 余飞; 姬广富; 颜其礼; 郑澍奎

doi:10.11858/gywlxb.2006.01.012

第一性原理研究ZnS掺V的光学性质和电子结构

doi: 10.11858/gywlxb.2006.01.012

何开华^1,2,
余飞^2,3,
姬广富^2,,
颜其礼³,
郑澍奎⁴

1.
中国地质大学数学与物理学院，湖北武汉 430074；
2.
中国工程物理研究院流体物理研究所，四川绵阳 621900；
3.
西华大学建筑与土木工程系，四川成都 610039；
4.
西华大学建筑与土木工程系，四川成都 610039

详细信息

通讯作者:
姬广富

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出版历程
- 收稿日期: 2004-11-09
- 修回日期: 2005-03-18
- 发布日期: 2006-03-05

Study of Optical Properties and Electronic Structure of V in ZnS by First Principles

1.
College of Mathematics and Physics, China University of Geosciences, Wuhan 430074, China;
2.
Institute of Fluid Physics, CAEP, Mianyang 621900, China;
3.
Institute of Solid States, Sichuan Normal University, Chengdu 610066, China;
4.
Department of Architecture, Xihua University, Chengdu 610039, China

More Information

Corresponding author: JI Guang-Fu

摘要

摘要: 运用密度泛函平面波赝势方法（PWP）和广义梯度近似（GGA），对替代式掺杂钒（V）的闪锌矿（ZnS）的超晶胞电子结构进行了计算。研究了ZnS掺杂的光学性质及其电子结构，通过分析发现，光吸收的计算结果与运用配位场理论得到的计算结果以及实验数据符合较好；同时还对引入杂质前后电子结构的异同以及价键的一些性质进行了对比分析：因为杂质V的引入，态密度出现了几个新的峰，并且本体能带向低能方向偏移了大约2.5 eV，V所带正电荷为0.28，比任何一类Zn原子都要小，SV键的共价性最强、键长最短。
- 超晶胞 /
- 杂质 /
- 光学性质
Abstract: The optical properties and electrical structure of V in ZnS supercell have been computed by means of plane wave pseudo-potential method (PWP) with generalized gradient approximation (GGA). The calculated optical property is in consist with the values calculated by the theory of crystal field and with the experiment results. By importing impurity, the energy level has a shift about -2.5 eV. The Mulliken charge of V is 0.28, which is smaller than every kind of Zn, and the covalency of bond SV is strongest than other bonds, and the length is the shortest.
- supercell /
- impurity /
- optical property

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参考文献(15)

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