摘要
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。
Doping and compensation in II VI semiconductors are studied using discrete variational local density functional (DV LDF) method with cluster model. N, P, As, F, Cl, Br and other dopants in ZnSe are studied. The structural and electronic properties are found to be different for them. It is found that there is no Jahn Teller distortion for N Se in ZnSe, while there are Jahn Teller distortions for other dopants such as PSe and AsSe. N is thought to be the most efficient among those dopants for p type ZnSe. As for n type ZnSe, Cl is found to be the most effective donor. Based on the calculation of defect complexes, it is found that N Se Zn V Se and N clusters such as N Se Znint should play important roles for the compensation of p type ZnSe. Cl is found to be an inefficient donor for ZnTe, and N is found to be an efficient acceptor for ZnTe.
出处
《计算机与应用化学》
CAS
CSCD
1998年第6期327-332,共6页
Computers and Applied Chemistry
