First principles study of alumina growth by CVD

Simon D. Elliott ( simon-DOT-elliott-AT-nmrc-DOT-ucc-DOT-ie.gif ) and Jim Greer ( jim-DOT-greer-AT-nmrc-DOT-ucc-DOT-ie.gif ),
NMRC, University College Cork, Ireland.

Because of its high dielectric constant, alumina (Al2O3) is a candidate gate oxide material for next-generation MOSFETs. As well as the increasingly stringent requirements for electrical performance, a new gate oxide must survive the demanding conditions of the manufacturing process. Layers of alumina are routinely grown on silicon by Chemical Vapour Deposition (CVD), but the underlying reactions are poorly understood. Our DFT slab calculations aim to elucidate CVD at the atomic-scale by considering the reaction of gas-phase precursors (AlMe3 and H2O) on the model alpha-Al2O3-(0001) surface. Computed structures of intermediates in the growth process are presented, along with quantitative surface energies and approximate dependence on precursor partial pressure.