The roles of charged and neutral oxidising species in silicon oxidation from ab initio calculations

We examine the roles of charged oxidising species based on extensive ab initio density functional theory calculations. Six species are considered: interstitial atomic O, O-, O2- and molecular species: O-2, O-2(-), O-2(2-) We calculate their incorporation energies into bulk silicon dioxide, vertical electron affinities and diffusion barriers. In our calculations, we assume that the electrons responsible for the change of charge state come from the silicon conduction band, however, the generalisation to any other source of electrons is possible, and hence, our results are also relevant to electron-beam assisted oxidation and plasma oxidation. The calculations yield information about the relative stability of oxidising species, and the possible transformations between them and their charging patterns. We discuss the ability to exchange O atoms between the mobile species and the host lattice during diffusion, since this determines whether or not isotope exchange is expected. Our results show very clear trends: (1) the molecular species are energetically preferable over alo,nic ones, (2) the charged species are energetically more favourable than neutral ones, (3) diffusion of atomic species (O, O-, O2-) will result in oxygen exchange, whereas the diffusion of nzoleculai species (O-2, O-2(-), O-2(2-)) is not likely to lead to a significant exchange with the lattice. On the basis of our calculation, we predict that charging of oxidising species may play a key role in silicon oxidation process. (C) 2000 Elsevier Science Ltd. All rights reserved.