UCL Discovery
UCL home » Library Services » Electronic resources » UCL Discovery

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

Szymanski, MA; Stoneham, AM; Shluger, A; (2000) The roles of charged and neutral oxidising species in silicon oxidation from ab initio calculations. Microelectronics Reliability , 40 (4-5) 567 - 570. 10.1016/S0026-2714(99)00259-0. Green open access

[img]
Preview
PDF
59810.pdf

Download (166kB)

Abstract

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.

Type: Article
Title: The roles of charged and neutral oxidising species in silicon oxidation from ab initio calculations
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/S0026-2714(99)00259-0
Publisher version: http://dx.doi.org/10.1016/S0026-2714(99)00259-0
Language: English
Additional information: Text made available to UCL Discovery by kind permission of Elsevier B.V., 2012. This special issue of Microelectronics Reliability gathers the most representative papers presented at the 10th Workshop on Dielectrics in Microelectronics. The 10th in this series of symposia was held during 3-5 November 1999 in Barcelona, Spain.
Keywords: TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET, GROWTH, FILMS, SI
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
URI: https://discovery.ucl.ac.uk/id/eprint/59810
Downloads since deposit
237Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item