We study using first-principles total-energy calculations, diffusion-reaction processes involved in the thermal nitridation of SiO 2. We consider NO, NH, N2, and atomic N in different charge states as the nitriding species in α-quartz. Our results show that none of neutral species react with the SiO2 network remaining at interstitial sites. Therefore, they are likely to diffuse through the oxide, incorporating nitrogen at near-interface (Si-SiO2) regions. Whereas, charged species are trapped by the network, nitriding bulk SiO2. For the diffusing species, we find that NH and atomic N show increasing diffusivities with temperatures, whereas for NO and N2 they are relatively constant. This result agrees well with the finding of higher N concentrations at the Si-SiO2 interface obtained by thermal processing of SiO2 in NH3 as compared with those obtained in N2O. Finally, we discuss spin-dependent incorporation reaction mechanisms of NH and atomic N with the SiO2 network.
|Número de artículo||125206|
|Publicación||Physical Review B - Condensed Matter and Materials Physics|
|Estado||Publicada - sep. 2004|
Áreas temáticas de ASJC Scopus
- Materiales electrónicos, ópticos y magnéticos
- Física de la materia condensada