1ST-PRINCIPLES STUDY OF ANTISITE AND INTERSTITIAL PHOSPHORUS IMPURITIES IN ZNSE

被引：22

作者：

KWAK, KW ^{[1
]}

VANDERBILT, D ^{[1
]}

KINGSMITH, RD ^{[1
]}

机构：

[1] BIOSYM TECHNOL INC,SAN DIEGO,CA 92121

来源：

PHYSICAL REVIEW B | 1994年 / 50卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.50.2711

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The antisite and interstitial phosphorus defects in ZnSe have been studied by pseudopotential total-energy calculations to investigate their roles in the p-type doping problem of ZnSe. Our calculations suggest that the difficulty in p-type doping of ZnSe with phosphorus is caused by the compensation of shallow acceptors by the antisite defects P(Zn), which act as triple donors. A microscopic model for two ionization levels of phosphorus acceptors in ZnSe (one shallow at 84+/-4 meV and one deep at 0.6-0.7 eV) is also proposed. The shallow acceptor level is attributed to a P substituted at a Se site, while the deep acceptor is assigned to the 2+ charge state of an interstitial P atom near the hexagonal interstitial site.

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页码：2711 / 2714

页数：4

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