First-principles calculation of the interaction between nitrogen atoms and vacancies in silicon

被引：111

作者：

Sawada, H ^{[1
]}

Kawakami, K ^{[1
]}

机构：

[1] Nippon Steel Corp Ltd, Adv Technol Res Labs, Chiba 2938511, Japan

来源：

PHYSICAL REVIEW B | 2000年 / 62卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.62.1851

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Stability of several states of nitrogen in silicon were investigated by the first-principles calculation. A single nitrogen at a split interstitial site and bond center site is more stable than that at a tetrahedral and hexagonal site. A nitrogen pair is more stable than the single nitrogen at the split interstitial site by 4.3 eV, which indicates that the nitrogen pair exists even near the melting temperature of silicon. Binding energy between the nitrogen pair and two vacancies indicates that a complex consisting of the nitrogen pair and two vacancies can exist at the temperature of the void aggregation as far as considering thermal equilibrium. Formation of the complex can affect the concentration or the diffusibility of the vacancy.

引用

页码：1851 / 1858

页数：8

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