Theoretical studies of gas-phase decomposition of single-source precursors

Abstract

Knowledge of the reaction mechanisms by which single-source precursors decompose is important in the design of suitable experimental procedures involved in gas-phase decomposition processes. Theoretical calculations can predict many properties of single-source precursors, such as bond strength between the metal-ligand, thermolysis energy and barrier, chelation energy, hydrolysis energy, formation energy as well as the mechanisms of the deposition methods. The possible reaction mechanisms proposed for the thermal decomposition of the precursor and its species in the gas phase can be studied by density functional theory calculation at the various levels of theory employing various computational packages. Such computational efforts are expected to provide theoretical guidance for the design of more effective single-source precursors and thereby improve the efficiency and the resultant products of the application of the deposition methodologies.