Impact of aminosilane and silanol precursor structure on atomic layer deposition process

•There aminosilane and two silanol precursors in ALD/RALD were investigated by DFT.•Bond length demonstrated a corresponding trend with the reaction activation energy.•The energy diagrams growth on SiO2(001) surface for each precursor were calculated.•Rate-determining step for precursor was confirmed, and BTBAS is the best candidate.•The higher energy for silanol precursors in thermodynamics and kinetics calculation.