GaAs中过渡金属深杂质能级的计算

计算物理 ›› 1993, Vol. 10 ›› Issue (2): 227-231.

GaAs中过渡金属深杂质能级的计算

华文玉¹, 陈存礼²

1.华东工学院应用物理系, 南京 210014;
2. 南京大学物理系, 南京 210008

收稿日期:1992-02-16 修回日期:1992-04-17 出版日期:1993-06-25 发布日期:1993-06-25

CALCULATION ON DEEP IMPURITY LEVELS OF TRANSITION METALS IN GaAs

Hua Wenyu¹, Chen Cunli²

1. Department of Applied Physics, East China Institute of Technology, Nanjing;
2. Department of Physics, Nanjing University, Nanjing

Received:1992-02-16 Revised:1992-04-17 Online:1993-06-25 Published:1993-06-25

摘要/Abstract

摘要： 本文采用41个原子的原子族模型来模拟晶体,用电荷-组态自洽(SCCC)的EHMO方法和在边界上用"类Ga"和"类As"原子来饱和悬挂键,计算了中性过渡金属原子Cr、Mn、Fe、Co、Ni在半导体GaAs中的深杂质态,所得杂质能级在带隙中的位置与实验结果相符。

关键词: GaAs过渡金属, 深杂质能级, 原子簇模型

Abstract: A cluster model consisting of 41 atoms is presented for simulating the bulk crystal and some quasi atoms are added in order to saturate dangling bonds in the cluster boundary. The SCCC-EHMO method is used to calculate the deep impurity states of neutral transition metal atoms Cr, Mn, Fe, Co and Ni in gallium arsenide. It is found that the calculated positions of the deep impurity levels in the gap are in good agreement with the experimental results.

Key words: gallium arsenide, transition metal, deep impurity level, cluster model

华文玉, 陈存礼. GaAs中过渡金属深杂质能级的计算[J]. 计算物理, 1993, 10(2): 227-231.

Hua Wenyu, Chen Cunli. CALCULATION ON DEEP IMPURITY LEVELS OF TRANSITION METALS IN GaAs[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 1993, 10(2): 227-231.