TIGHT-BINDING MODEL FOR HYDROGEN-SILICON INTERACTIONS

被引：40

作者：

MIN, BJ ^{[1
]}

LEE, YH ^{[1
]}

WANG, CZ ^{[1
]}

CHAN, CT ^{[1
]}

HO, KM ^{[1
]}

机构：

[1] IOWA STATE UNIV SCI & TECHNOL,AMES LAB,DEPT PHYS & ASTRON,AMES,IA 50011

来源：

PHYSICAL REVIEW B | 1992年 / 45卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.45.6839

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have developed an empirical tight-binding model for use in molecular-dynamics simulations to study hydrogen-silicon systems. The hydrogen-silicon interaction is constructed to reproduce the electronic energy levels and vibration frequencies of silane (SiH4). Further use of the model in the studies of disilane (Si2H6) and of hydrogen on the Si(111) surface also yields results in good agreement with first-principles calculations and experiments.

引用

页码：6839 / 6843

页数：5

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