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Title: Theoretical investigation of Ge(100) nitridation by nitric oxide: Monomeric or dimeric dissociation?
Authors: He, J.H.
Mao, W.
Gao, J.K.
Xu, G.Q. 
Issue Date: 22-Aug-2013
Citation: He, J.H., Mao, W., Gao, J.K., Xu, G.Q. (2013-08-22). Theoretical investigation of Ge(100) nitridation by nitric oxide: Monomeric or dimeric dissociation?. Journal of Physical Chemistry C 117 (33) : 17111-17118. ScholarBank@NUS Repository.
Abstract: Oxynitridation of Ge surfaces by nitric oxide (NO) is an important method to synthesize the gate dielectric for Ge-based microelectronics. Understanding the atomic processes of NO oxynitridation on Ge(100) is highly desirable to improve the N incorporation efficiency. Adsorption and dissociation of NO on Ge(100) were investigated on periodic models using DFT calculations. The nondissociative precursors can transform into various dissociative products, resulting in lowering the system energy as well as increasing the coordination numbers of N and O atoms. The transition state search shows that both monomeric and dimeric dissociative pathways are possible. The interdimer route for monomeric dissociation is unfavorable at low temperatures due to the relatively large barriers. In contrast, the intradimer dissociation is preferable due to the existence of an intermediate state, in which the N-O bond is significantly weakened. When a high concentration of NO molecules is adsorbed on Ge(100), three dimeric adsorption structures with two O atoms attached on surfaces are thermodynamically and kinetically favorable to form but difficult to dissociate even at room temperature. Their further release of N2 at elevated temperatures would deteriorate the nitrogen incorporation ratio. Our results are useful for optimizing the oxynitridation of Ge(100) by nitric oxide. © 2013 American Chemical Society.
Source Title: Journal of Physical Chemistry C
ISSN: 19327447
DOI: 10.1021/jp405602q
Appears in Collections:Staff Publications

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