Logo of Science Foundation Ireland  Logo of the Higher Education Authority, Ireland7 Capacities
Ireland's High-Performance Computing Centre | ICHEC
Home | News | Infrastructure | Outreach | Services | Research | Support | Education & Training | Consultancy | About Us | Login


Title:"Understanding 'Clean-Up' of III-V Native Oxides During Atomic Layer Deposition Using Bulk First Principles Models
Authors:S. Klejna, S. D. Elliott, 2012
Abstract: The use of III-V materials as the channel in future transistor devices is dependent on removing the deleterious native oxides from their surface before deposition of a gate dielectric. Trimethylaluminium has been found to achieve in situ 'clean-up' of the oxides of GaAs and InGaAs before atomic layer deposition (ALD) of alumina. Here we propose six reaction mechanisms for 'clean-up,' featuring exchange of ligands between surface atoms, reduction of arsenic oxide by methyl groups and desorption of various products. We use first principles Density Functional Theory (DFT) to determine which mechanistic path is thermodynamically favoured based on models of the bulk oxides and gas-phase products. We therefore predict that 'clean-up' of arsenic oxides mostly produces As4 gas. Most C is predicted to form C2H6 but with some C2H4, CH4 and H2O. An alternative pathway is non-redox ligand exchange, which allows non-reducible oxides to be cleaned-up.
ICHEC Project:Simulating the growth of ultrathin materials for nanoelectronic devices (SIGMUND)
Publication:J. Nanosci. Nanotechn. 11, 8246-8250 (2011)
URL: http://www.ingentaconnect.com/content/asp/jnn/2011/00000011/00000009/art00108
Status: Accepted

return to publications list