Fluorine atoms interaction with the nanoporous materials: experiment and DFT simulation

Mankelevich, Y.A.; Voronina, E.N.; Rakhimova, T.V.; Palov, A.P.; Lopaev, D.V.; Zyryanov, S.M.; Baklanov, M.R.

Авторы: Mankelevich Yu A., Voronina E.N., Rakhimova T.V., Palov A.P., Lopaev D.V., Zyryanov S.M., Baklanov M.R.
Журнал: European Physical Journal D
Том: 71
Номер: 5
Год издания: 2017
Издательство: Springer Verlag
Местоположение издательства: Germany
Первая страница: 126
DOI: 10.1140/epjd/e2017-70619-7
Аннотация: Fluorine atoms interactions with organosilicate glass (OSG)-based low-κ dielectric films are experimentally and theoretically studied. One-dimensional 1-D Monte Carlo & gas-surface kinetics (MC&GSK) model and density functional theory (DFT) simulations used for the development of the multi-step mechanism of OSG films damage and etching are further verified on FTIR spectroscopy data. DFT method is applied to calculate vibrational mode frequencies and their shifts under F atoms flux. In the frame of 1-D model, evolutions of the SiCH3 and appeared SiCHxFy surface groups distributions inside the porous films are calculated as a function of F atoms dose. F atoms quasi-chemisorption on surface SiOx groups accompanied by fourth-coordinated Si atoms transition to pentavalent Si states is related with the experimentally observed fast fluorination stage and vibrational frequency shifts. In addition, quasi-chemisorbed F atoms induce the weakening of the adjacent Si–O bonds in OxSiFy surface complexes promoting breaks of these Si–O bonds under further F atoms attacks. Quasi-chemisorbed F atoms could be also responsible for F atoms recombination on SiOx surfaces.
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Fluorine atoms interaction with the nanoporous materials: experiment and DFT simulationстатья