Adsorption and Reaction Mechanisms of Direct Palladium Synthesis by ALD Using Pd(hfac)2 and Ozone on Si (100) Surface

Palladium nanoparticles made by atomic layer deposition (ALD) normally involve formaldehyde or H2 as a reducing agent. Since is toxic and explosive, it advantageous to remove this step during the fabrication of palladium metal ALD. In work we have successfully used Pd(hfac)2 ozone directly prepare nanoparticles, without use annealing agents. Density functional theory (DFT) was employed explore reaction mechanisms formation in process. DFT results show that dissociatively chemisorbed form Pd(hfac)* hfac* on Si (100) surface. Subsequently, an O atom could cleave C–C bond Pd* with low activation barrier 0.46 eV. An also be inserted into Pd(hfac-O)* lower 0.29 With more ozone, broken produce 0.42 The chemisorb Pd O3-Pd(hfac-O)*, which separate O-Pd(hfac-O)* high 0.83 Besides, 0.64 eV for oxidized PdOx ozone. Based barriers from calculations, possible steps when ALD conditions were carefully controlled, especially parameters, shown our experimental results. approach other noble metals reducing/annealing