First-principle study of native defects in CuScO2 and CuYO2-中国期刊网

摘要 ThispaperstudiestheelectronicstructureandnativedefectsintransparentconductingoxidesCuScO2andCuYO2usingthefirst-principlecalculations.Sometypicalnativecopper-relatedandoxygen-relateddefects,suchasvacancy,interstitials,andantisitesintheirrelevantchargestateareconsidered.Theresultsofcalculationshowthat,CuMO2(M=Sc,Y)isimpossibletoshown-typeconductivityability.ItfindsthatcoppervacancyandoxygeninterstitialhaverelativelylowformationenergyandtheyaretherelevantdefectsinCuScO2andCuYO2.Coppervacancyisthemostefficientacceptor,andunderO-richconditionoxygenantisitealsobecomesimportantacceptorandplaysanimportantroleinp-typeconductivity.

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First-principle study of native defects in CuScO2 and CuYO2

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First-principle study of native defects in CuScO2 and CuYO2

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