Local atomic order of the amorphous TaOx thin films in relation to their chemical resistivity

The experimental and theoretical studies of the local atomic order and chemical binding in tantalum oxide amorphous films are presented. The experimental studies were performed on thin films deposited at the temperature of 100 degrees C by atomic layer deposition on silicon (100) and glass substrates. Thin films of amorphous tantalum oxide are known to exhibit an extremely large extent of oxygen nonstoichiometry. Performed X-ray absorption and photoelectron studies indicated the oxygen over-stoichiometric composition in the considered films. Surplus oxygen atoms have 1s electron level with binding energy about 1 eV higher than these in reference Ta2O5 oxide. The density functional theory was applied to find the possible location of additional oxygen atoms. Performed calculation indicated that additional atoms may form the dumbbell defects, which accumulate the dangling oxygen bonds in orthorhombic structure and lead to increase of oxygen 1s level binding energy. The presence of this kind of oxygen-oxygen bonding may be responsible for increase of amorphous film chemical resistivity which is very important in many applications.