Molecular Cluster Model of the Electronic Structure of Substitutional Impurities in Gallium Arsenide

被引：3

作者：

Casarin, Maurizio ^{[1
]}

Vittadini, Andrea

Ajo, David

Granozzi, Gaetano

Tondello, Eugenio

机构：

[1] Univ Basilicata, Ist Chim, Potenza, Italy

来源：

CHEMISTRY OF MATERIALS | 1989年 / 1卷 / 06期

关键词：

D O I：

10.1021/cm00006a008

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Y The embedded cluster LCAO-SCC method, within the DV-X alpha local density formalism, has been used to investigate the electronic structure of the cation vacancy and of the substitutional Cu impurity in GaAs. The host gap has been found to be 0.8 eV. The pure GaAs and the point defects were represented by GaAs4Ga12, V*As4Ga12 (V* = vacancy), and CuAs4Ga12 tetrahedral embedded clusters, respectively. The main features of perturbations induced into the host bonding scheme by point defects are thoroughly discussed. Present calculations predict a Cu acceptor state 30 meV above the valence-band edge, in close agreement with experiments.

引用

页码：587 / 591

页数：5

共 31 条

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