Spontaneous ionization of hydrogen atoms at the Si-SiO2 interface -: art. no. 125318

We present a series of electronic structure calculations that demonstrate a mechanism for spontaneous ionization of hydrogen at the Si-SiO2 interface. Specifically, we show that an isolated neutral hydrogen atom will spontaneously give up its charge and bond to a threefold coordinated oxygen atom. We refer to this entity as a proton. We have calculated the potential surface and found it to be entirely attractive. In contrast, hydrogen molecules will not undergo an analogous reaction. We relate these calculations both to proton generation experiments and to hydrogen plasma experiments.