Interaction of bis-diethylaminosilane with a hydroxylized Si (001) surface for SiO_2 thin-film growth using density functional theory

摘要

We studied the interaction of bis-diethylaminosilane (SiH_2[N(C_2H_5)_2]_2, BDEAS) with a hydroxylized Si (001) surface for SiO_2 thin-film growth using density functional theory (DFT). BDEAS was adsorbed on the Si surface and reacted with the H atom of hydroxyl (-OH) to produce the di-ethylaminosilane (-SiH_2[N(C_2H_5)_2], DEAS) group and di-ethylamine (NH(C_2H_5)_2, DEA). Then, DEAS was able to react with another H atom of-OH to produce DEA and to form the O-(SiH_2)-O bond at the inter-dimer, inter-row, or intra-dimer site. Among the three different sites, the intra-dimer site was the most probable when it came to forming the O-(SiH_2)-O bond.