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
收藏
页码：1873 / 1878
页数：6
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