Patent ID: 8163338

Claim:
A method of precursor selection for thin film vapor deposition comprising: a. starting with a group of at least two precursors having thermal stability, wherein the precursors comprise a base metal and at least one ligand, and, b. using a computer to operate quantum simulations to computationally determine: i. a geometry optimization of said precursor candidate for said thin film deposition; ii. a geometry optimization of constituents of said precursor candidate for said thin film deposition, wherein said constituents comprise ligands, fragments and/or atoms; and iii. bond strengths of said constituents based on the quantum simulations of the geometry optimizations of precursor candidates (per step b. i.) and constituents (per step b. ii.) of said precursor candidate for said thin film deposition, wherein determining the bond strengths includes comparing an energy of a molecule to a bond energy of said molecule constituents, wherein comparing includes comparing a set of bond strengths within a candidate ligand and also between a metal atom and one said ligand; c. applying a rule-set on said computationally determined bond strengths of said constituents of said group of precursors for said thin film deposition, wherein said rule-set requires said precursor have parameters comprising: i. a bond strength between a metal atom and a ligand is in a range between 0.2 eV and 3 eV and less than metal atom-ligand bond strengths of other precursors, wherein said metal atom and ligand bond strength is greater than TΔS, wherein T is a reaction temperature and ΔS is a change in entropy of said reaction; and ii. a bond within said ligand having an energy that is greater than said bond strength between said metal atom and said ligand; d. wherein said precursor is computationally selected by the method in steps (a) through (c) based on the best results from applying the rule-set of step (c) to the precursors of step (a) based on the simulations of step (b) and also wherein the precursor is capable of being vapor deposited to meet the conditions of: i. a film growth rate that is at least 0.4 Angstroms/cycle; and, ii. a carbon contamination level less than 0.3 at % and a reduced probability of F contamination.