| 异质结价带边不连续△Ev的理论计算 |
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| 引用本文： | 王仁智,黄美纯.异质结价带边不连续△Ev的理论计算[J].物理学报,1991,40(10):1683-1688. |
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| 作者姓名： | 王仁智 黄美纯 |
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| 作者单位： | 厦门大学物理系,厦门,361005 |
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| 摘 要： | 本文采用基于密度泛函理论的LMTO-ASA能带从头计算方法,研究了超晶格界面附近的平均sp3杂化能Ez。数值计算结果表明,Ez是计算价带边不连续Ev值的一个合理参考能级,由此得到几种异质结的Ev值均与一些典型的理论计算方法所得结果以及实验结果符合较好。
关键词：
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| 关 键 词： | 异质结 价带边 △Eu 半导体 |
| 收稿时间： | 1990-11-12 |
A THEORETICAL CALCULATION OF VALENCE-BAND OFFSETS AT HETEROJUNCTIONS |
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| WANG REN-ZHI and HUANG MEI-CHUN.A THEORETICAL CALCULATION OF VALENCE-BAND OFFSETS AT HETEROJUNCTIONS[J].Acta Physica Sinica,1991,40(10):1683-1688. |
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| Authors: | WANG REN-ZHI and HUANG MEI-CHUN |
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| Abstract: | Basing on the density functional theory and LMTO-ASA band method, we study the properties of an average hybridization energy Ez of sp3 hydrid orbital, near the interface in semiconductor superlattice. It is shown that the Ez can be considered as a reference energy level for calculating the valence-band offsets △Ev at heterojunctions. The results indicate that the theo-retical values of the △Ev obtained with this method for several hererojunctions are in agreement with other theoretical and experimental results. |
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