ZnS掺Mn的电子结构研究

沈汉鑫; 沈耀文

doi:10.11858/gywlxb.2003.01.010

ZnS掺Mn的电子结构研究

doi: 10.11858/gywlxb.2003.01.010

沈汉鑫^1,,
沈耀文²

1.
龙岩师范高等专科学校计算机系，福建龙岩 364000；
2.
厦门大学物理系，福建厦门 361005

详细信息

通讯作者:
沈汉鑫

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出版历程
- 收稿日期: 2002-02-07
- 修回日期: 2002-06-18
- 发布日期: 2003-03-05

Study on Electronic Structure of ZnS: Mn2+

SHEN Han-Xin^1
,,
SHEN Yao-Wen²

1.
Department of Computer, Longyan Teachers College, Longyan 364000, China;
2.
Department of Physics, Xiamen University, Xiamen 361005, China

More Information

Corresponding author: SHEN Han-Xin

摘要

摘要: 用自旋极化的LSD-LMTO（Local-Spin-Density Linear Muffin-Tin-Orbital Method）方法，对ZnS掺入Mn发光中心的电子结构进行了大型超原胞模拟计算。在自洽收敛的条件下，先对纯ZnS调节计算参数（原子球、空球占空比），使计算的带隙Eg=3.23 eV；然后用原子球替代方式自洽计算杂质密度在Eg中的相对位置，模拟计算了在六角结构ZnS中掺入不同浓度的Mn杂质后有关的杂质能级在Eg中的相对位置。计算结果表明：（1）单个缺陷的杂质能级性质与配位场理论结果相符合，直接用杂质态密度来表示；（2）掺入杂质的浓度对杂质能级位置的影响不大，这与实验结果相一致。
- 超原胞 /
- 杂质能级 /
- 发光中心
Abstract: The electronic structures of Mn2+ luminescence centers in Mn-doped ZnS are studied by using first-principles linear muffin-tin-orbital method combining atomic sphere approximation. The calculated results for ZnS: Mn2+ show that the property of impurity energy level for single bug satisfies the theory of crystal potential field, and the influence of impurity energy level caused by concentration of impurity is not evident, which is consistents with the experiment results.
- super cell /
- impurity energy level /
- luminescence centers

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参考文献(20)

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