The reaction pathways of the oxygen plasma pulse in the hafnium oxide atomic layer deposition process

The plasma enhanced atomic layer deposition process for the HfO2 thin film is modeled as simple reactions between Hf(OH)3NH2 and reactive oxygen species. The density functional theory calculation was performed for plausible reaction pathways to construct the reaction profile. While the triplet molecular oxygen is unlikely to form a reactive complex, the singlet molecular oxygen forms the stable adduct that goes through the transition state and completes the reaction pathway to the products. Either two singlet or two triplet oxygen atoms make the singlet adduct complex, which follows the same pathway to the product as the singlet molecular oxygen reacts.