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采用离散变分局域密度泛函（ＤＶＬＤＦ）方法及团簇模型研究了ＩＩＶＩ族半导体中的掺杂及补偿问题。研究了ＺｎＳｅ中的Ｎ，Ｐ，Ａｓ，Ｆ，Ｃｌ，Ｂｒ等杂质不同的结构和电子性质。发现ＮＳｅ在ＺｎＳｅ中没有ＪａｈｎＴｅｌｅｒ形变，而ＰＳｅ和ＡｓＳｅ存在这一形变，从而判定Ｎ是其中最有效的ｐ型掺杂剂。对于ｎ型的ＺｎＳｅ，研究发现Ｃｌ是最有效的施主杂质。根据对缺陷复合体的计算，发现ＮＳｅＺｎＶＳｅ及诸如ＮＳｅＺｎｉｎｔ的多Ｎ集团对于ｐ型ＺｎＳｅ的补偿有着重要作用。研究表明，对于ＺｎＴｅ来说，Ｃｌ不是有效的施主杂质，而Ｎ是有效的受主杂质。
Discrete variational local density functional (DV LDF) method and cluster model have been used to investigate the doping and compensation in II - VI semiconductors. The different structural and electronic properties of impurities such as N, P, As, F, Cl, Br in ZnSe were studied. It is found that NSe has no Jahn-Teler deformation in ZnSe, while PSe and AsSe have this deformation, so that N is the most effective p-type dopant. For n-type ZnSe, Cl was found to be the most effective donor impurity. Based on the calculation of the defect complex, it was found that NSe-Zn-VSe and multi-N groups such as NSe-Znint play an important role in the compensation of p-type ZnSe. Studies have shown that Cl is not a valid donor impurity for ZnTe and N is an effective acceptor impurity.