Si/Ge应变层异质结的价带偏移理论计算

计算物理 ›› 1996, Vol. 13 ›› Issue (2): 136-140.

Si/Ge应变层异质结的价带偏移理论计算

王仁智, 郑永梅, 柯三黄, 黄美纯, 朱梓忠

厦门大学物理系, 361005

收稿日期:1994-10-11 修回日期:1995-09-19 出版日期:1996-06-25 发布日期:1996-06-25
基金资助:
国家和福建省自然科学基金资助课题

THEORETICAL STUDIES ON THE VALENCE-BAND OFFSETS AT Si/Ge HETEROJUNCTIONS

Wang Renzhi, Zheng Yongmei, Kea Snhuang, Huang Meiehun, Zhu Zizhong

Department of Physics, Xiamen Univesity, 361005

Received:1994-10-11 Revised:1995-09-19 Online:1996-06-25 Published:1996-06-25

摘要/Abstract

摘要： 在应变异质结价带偏移从头算赝势法的理论计算中,建议一种以平均键能为参考能级的ΔE_v值理论计算方法,该方法在以Si为衬底、以Ge为衬底和自由共度生长等3种不同应变情况的Si/Ge异质结价带偏移ΔE_v值计算中,分别得到0.731eV、0.243eV和0.521eV的计算结果。

关键词: Ge/Si异质结, 价带偏移, 理论计算

Abstract: Based on an ab initio pseudopotentials band structure method,a theoretical approach of tak-ing the average-band energy as a energy reference is suggested to determine the valence-band offsets at Si/Ge heterojunctions under three different strain conditions:using Si as a substrate,using Ge as a substrate and Si-layer,Ge-layer deforming freely.The results are 0.731eV,0.243eV and 0.521eV respectively,in good agreement with relevant experimental values.

Key words: Ge/Si heterojunction, Valence-band offsets, Theoretical calculation

中图分类号:

O741

王仁智, 郑永梅, 柯三黄, 黄美纯, 朱梓忠. Si/Ge应变层异质结的价带偏移理论计算[J]. 计算物理, 1996, 13(2): 136-140.

Wang Renzhi, Zheng Yongmei, Kea Snhuang, Huang Meiehun, Zhu Zizhong. THEORETICAL STUDIES ON THE VALENCE-BAND OFFSETS AT Si/Ge HETEROJUNCTIONS[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 1996, 13(2): 136-140.