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Effect of electron transfer on metal-atom penetration into SiO2 in electric field: first-principles study

The penetration behavior of Ta, Nb, V, and Ti atoms into SiO2 substrate in the electric field are studied by the first-principles calculation, using the metal/SiO2 models. We found that the ionization charges of these atoms are extended over surrounding Si and O atoms and change with increasing the electric field reflecting the electron transfer from metal atoms to metal electrodes. These features are quite different from those of Ag, Au, Al, and Pt atoms discussed in our previous works [Y. Asayama et al., Mater. Sci. Semicond. Process. 70, 78 (2017); R. Nagasawa et al., Jpn. J. Appl. Phys. 57, 04FB05 (2018)]. It is shown that the variation of potential barrier for the penetration with increasing the electric field is approximately explained by considering these features and using the condenser-type model.