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1. 厦门大学物理系,福建 厦门,361005
2. 复旦大学应用表面物理国家重点实验室 上海,200433
收稿日期:1996-02-05,
纸质出版日期:1996-11-30
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柯三黄, 王仁智, 黄美纯. 平均键能模型的物理基础及该模型的应用[J]. 发光学报, 1996,17(4): 299-310
Ke Sanhuang, Wang Renzhi, Huang Meichun. AVERAGE-BOND-ENERGY MODEL:ITS PHYSICAL BASIS, ADVANTAGES, LIMITATIONS AND APPLICATIONS[J]. Chinese Journal of Luminescence, 1996,17(4): 299-310
平均键能模型是一种建立在数值基础上的用来确定半导体异质界面能带偏移的模型方法。本文首先对这一模型方法的物理基础进行了理论分析
并给予其完整的物理解释。通过与TB“pinned”模型、介电隙能级(DME)模型以及电中性点(CNP)模型的比较
揭示了各模型之间的相互关系
并分析了平均键能模型的优点及其局限性。在此基础上
本文应用这一模型方法对二十七种异质界面的价带偏移值进行了全面的计算
并对结果进行了广泛的分析和比较。结果表明:(1)阳离子浅d轨道是影响价带偏移理论值的一个重要因素;(2)界面偶极子势是决定异质界面价带偏移值的一个关键要素;(3)在与实验的比较上
平均键能模型的准确性优于几种其它的模型方法;(4)平均键能模型不适用于不具有sp
3
杂化特性的材料系统。
In this paper
we present a full explanation for the average-bond-energy (ABE) model
which was developed
on the basis of numerical calculations
for the determination of valence-band offsets at heterointerfaces. By comparing it with the TB" pinned" model
the dielectric-midgap-energy model
and the charge-neutrality-point model
the relations between the four model theories are shown
and the advantages and limitationsof the ABE model are discussed. In this paper
the ABE model is applied to determining the valence-band offsets at 27 lattice-matched heterointerfaces systematically. The results show:(1)the cation shallow d orbitals play an important role in determining the theoretical values of valence-band offsets; (2)the interface dipole potential is an important contribution to the valence-band offset; (3)the results of ABE model are in good agreement with relevant experimental data
and the accuracy seems to be better than that of several other model theories; (4)the ABE model is not suitable to material systems which do not possess the character of sp
3
hybridization.
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