Energetics of oxygen species in crystalline and amorphous SiO2:: a first-principles investigation

被引：5

作者：

Bongiorno, A ^{[1
]}

Pasquarello, A ^{[1
]}

机构：

[1] Ecole Polytech Fed Lausanne, Inst Romand Rech Numer Phys Mat, PPH Ecublens, CH-1015 Lausanne, Switzerland

来源：

SOLID-STATE ELECTRONICS | 2002年 / 46卷 / 11期

关键词：

first-principles calculations; diffusion of impurities; oxygen species in SiO2; silicon oxidation;

D O I：

10.1016/S0038-1101(02)00158-2

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

First-principles total energy calculations are carried out to investigate the relative energetics of several neutral oxygen species in alpha-quartz and amorphous SiO2. We considered both atomic and molecular oxygen, as interstitial and network species. The interstitial O-2 molecule is found to be the most stable oxygen species, both in alpha-quartz and amorphous SiO2. The formation energy of the interstitial O-2 molecule shows a strong correlation with the size of the interstitial void, strongly decreasing for increasing cage sizes. (C) 2002 Elsevier Science Ltd. All rights reserved.

引用

页码：1873 / 1878

页数：6

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