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ZnS掺Mn的电子结构研究

DOI: 10.11858/gywlxb.2003.01.010, PP. 65-68

Keywords: 超原胞,杂质能级,发光中心

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Abstract:

用自旋极化的LSD-LMTO(Local-Spin-DensityLinearMuffin-Tin-OrbitalMethod)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=3.23eV;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。

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