title: Density functional theory study on the full ALD process of silicon nitride thin film deposition via BDEAS or BTBAS and NH3.
abstract: A detailed reaction mechanism has been proposed for the full ALD cycle of Si3N4 deposition on the β-Si3N4(0001) surface using bis(diethylamino)silane (BDEAS) or bis(tertiarybutylamino)silane (BTBAS) as a Si precursor with NH3 acting as the nitrogen source. Potential energy landscapes were derived for all elementary steps in the proposed reaction network using a periodic slab surface model in the density functional approximation. Although the dissociative reactivity of BTBAS was slightly better than that of BDEAS, the thermal deposition process was still found to be an inherently high temperature process due to the high activation energies during the dissociative chemisorption of both precursors and the surface re-amination steps. These results underline the need to develop new precursors and alternative nitrogen sources when low temperature thermal silicon nitride films are targeted.
authors: Sustainable Energy Laboratory, China University of Geosciences Wuhan, 388 Lumo Road, Wuhan 430074, China. hanbo@cug.edu.cn.
authors: Liang
authors: L
authors: Huang
authors: Bo
authors: B
authors: Han
authors: Bing
authors: B
authors: Han
authors: Agnes
authors: A
authors: Derecskei-Kovacs
authors: Manchao
authors: M
authors: Xiao
authors: Xinjian
authors: X
authors: Lei
authors: Mark L
authors: ML
authors: O'Neill
authors: Ronald M
authors: RM
authors: Pearlstein
authors: Haripin
authors: H
authors: Chandra
authors: Hansong
authors: H
authors: Cheng