ENERGETICS OF BOND-CENTERED HYDROGEN IN STRAINED SI-SI BONDS

被引：52

作者：

VAN DE WALLE, CG

NICKEL, NH

机构：

[1] Xerox Palo Alto Research Center, Palo Alto, CA 94304

来源：

PHYSICAL REVIEW B | 1995年 / 51卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.51.2636

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The energetics of hydrogen incorporation into strained Si-Si bonds are examined using first-principles density-functional-pseudopotential calculations. It is found that an increase in the bond length of the initial Si-Si bond leads to a lower formation energy for the Si-H-Si configuration. A simple linear relationship, describing the change in formation energy as a function of the Si-Si bond length, is presented, which applies to bond-stretching as well as bond-bending distortions. The results are discussed in the context of hydrogen interaction with grain boundaries in polycrystalline silicon. © 1995 The American Physical Society.

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页码：2636 / 2639

页数：4

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