Oxygen species in SiO2:: a first-principles investigation

被引:6
作者
Bongiorno, A [1 ]
Pasquarello, A [1 ]
机构
[1] Ecole Polytech Fed Lausanne, IRRMA, Inst Romand Rech Numer Phys Mat, PPH Ecublens, CH-1015 Lausanne, Switzerland
关键词
first-principles calculations; diffusion of impurities; oxygen species in SiO2; silicon oxidation;
D O I
10.1016/S0167-9317(01)00661-X
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
Using a density functional approach, we determine the relative stability of various oxygen species in alpha -quartz. We considered interstitial species in the form of atomic and molecular oxygen, as well as network species, such as peroxyl and ozonyl link-ages. The interstitial molecular oxygen species is found to be the most stable one. The ozonyl link-age lies higher in energy by 1.0 eV. Dissociation of the interstitial O-2 molecule into two peroxyl linkages or into two interstitial oxygen species occurs at even higher energies (1.6 and 3.2 eV respectively). These results favor a long-range diffusion mechanism based on the interstitial O-2 molecule. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:167 / 172
页数:6
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