Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5352985 | Applied Surface Science | 2013 | 5 Pages |
Abstract
The initial reaction of silicon precursors with a varying number of dimethylamino (N(CH3)2) ligands on a hydroxyl-terminated silicon (0Â 0Â 1) surface was investigated using density functional theory. Five silicon precursors were chosen to evaluate their adsorption energy and reaction energy barrier as a function of the number of the N(CH3)2 ligands: silane (SiH4), dimethylaminosilane (SiH3[N(CH3)2]), bis-dimethylaminosilane (SiH2[N(CH3)2]2), tris-dimethylaminosilane (SiH[N(CH3)2]3), and tetrakis-dimethylaminosilane (Si[N(CH3)2]4). The adsorption energy increased with the number of the N(CH3)2 ligands, while the reaction energy barrier showed a parabolic behavior. We found that SiH3[N(CH3)2], SiH2[N(CH3)2]2, and SiH[N(CH3)2]3 could be recommended as the suitable Si precursors due to their high adsorption energies and low reaction energy barriers.
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Authors
Yong-Chan Jeong, Seung-Bin Baek, Dae-Hee Kim, Ji-Su Kim, Yeong-Cheol Kim,