INTERFACE TERMINATION ELEMENT PREDICTION METHOD AND PROGRAM FOR MAKING COMPUTER PREDICT INTERFACE TERMINATION ELEMENT

摘要

PROBLEM TO BE SOLVED: To provide a method of predicting which termination interface appears with high accuracy, because the characteristics of interface changes significantly, in design of semiconductor device, depending on whether the polar interface between a metal oxide AO and a metal M (or MA) is oxygen termination or metal termination.;SOLUTION: (a) Adsorption energy AonM of A onto a metal M, and adsorption energy MonM of M onto the metal M are determined. (b) Adsorption energy OonM of oxygen onto the metal M is determined. (c) When the signs of two formulae (AonM)-(OonM), {(AonM)-(MonM)}-{(OonM)-(O₂ dissociation energy)/2} are both positive, the interface termination element is the A metal, when the signs are both negative, the interface termination element is oxygen, and when the signs are different from each other, the interface termination element changes depending on the experimental conditions.;COPYRIGHT: (C)2013,JPO&INPIT