Structure, energetics, and vibrational properties of Si-H bond dissociation in silicon

被引：88

作者：

Tuttle, B

Van de Walle, CG

机构：

[1] Univ Illinois, Dept Phys, Urbana, IL 61801 USA

[2] Xerox Corp, Palo Alto Res Ctr, Palo Alto, CA 94304 USA

来源：

PHYSICAL REVIEW B | 1999年 / 59卷 / 20期

关键词：

D O I：

10.1103/PhysRevB.59.12884

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We investigate hydrogen dissociation from an isolated Si-H bond in bulk silicon, using ab initio density-functional total-energy calculations. From the bonding site, we find that hydrogen needs to overcome a barrier of less than 2.0 eV in order to reach the next lowest local minimum in the energy surface. This minimum occurs at the antibonding site and is 1.2 eV higher in energy than the ground state. In addition, we consider the role of lattice relaxations and free carriers during the dissociation process. We discuss the relevance of our results for Si-H dissociation in several systems, including the Si-SiO2 interface. [S0163-1829(99)05919-6].

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页码：12884 / 12889

页数：6

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