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Capturing properties of three-fold coordinated silicon atom in silicon nitride: a positive correlation energy model
Gritsenko V.A.1, Novikov Yu.N.1, Shaposhnikov A.V.1, Wong Hei2, Zhidomirov G.M.3
1Institute of Semiconductor Physics, Russian Academy of Sciences, Novosibirsk, Russia 
2Department of Electronic Engineering, Hong Kong, China
3Institute of Catalysis Siberian Branch of Russian Academy of Sciences, Novosibirsk, Russia
2Department of Electronic Engineering, Hong Kong, China
3Institute of Catalysis Siberian Branch of Russian Academy of Sciences, Novosibirsk, Russia
Email: grits@isp.nsc.ru
Поступила в редакцию: 30 января 2003 г.
Выставление онлайн: 20 октября 2003 г.
Electronic structure and capturing properties of three-fold coordinated silicon atom (=Si·) and the Si-Si bond in silicon nitride (Si3N4) were studied using the ab initio density functional theory. The results show that the previously proposed negative correlation energy (NCE) model is not applicable to Si3N4. The NCE model was proposed for interpreting the absence of the ESR signal for three-fold coordinated silicon defects and suggested that an electron can transfer between two silicon defects. We proposed that the absence of this ESR signal is due to the creation of neutral diamagnetic Si-Si defects in Si3N4. This model offers the most fundamental theory for explaining the hole localization (memory) effect in silicon nitride. This work is partially supported by research project N 7001134 of City U.
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