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Ag-N共掺p型ZnO的第一性原理研究.docx

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Ag-N共掺p型ZnO的第一性原理研究 Title:First-principlesInvestigationofAg-Nco-dopedp-typeZnO Abstract: Inrecentyears,thesearchforefficientp-typesemiconductorshasgainedsignificantattentionduetotheirpotentialapplicationsinelectronicandoptoelectronicdevices.Inthisstudy,wepresentafirst-principlesinvestigationofAg-Nco-dopedp-typeZnOusingdensityfunctionaltheory(DFT)calculations.WefocusonunderstandingtheelectronicandopticalpropertiesofthematerialanddiscussthepotentialbenefitsofAg-Nco-dopinginachievingp-typebehavior. Introduction: Zincoxide(ZnO)isawide-bandgapsemiconductorthathasattractedmuchattentionduetoitsuniquecombinationofpropertiessuchashighexcitonbindingenergy,transparencyinthevisibleregion,andexcellentthermalstability.However,ZnOinitspristineformisinherentlyann-typesemiconductor,whichlimitsitsapplications.ThedopingofZnOwithp-typeimpuritiesisapromisingapproachtoachievep-typebehaviorandunlockthefullpotentialofZnO-baseddevices. Methodology: Theoreticalcalculationsbasedondensityfunctionaltheory(DFT)wereperformedusingtheViennaAb-initioSimulationPackage(VASP).Thegeneralizedgradientapproximation(GGA)withthePerdew-Burke-Ernzerhof(PBE)functionalwasemployedtodescribetheexchange-correlationpotential.Theprojectoraugmented-wave(PAW)methodwasusedtotreattheelectron-ioninteraction.Theelectronicstructure,bandgap,andopticalpropertiesofAg-Nco-dopedZnOwereinvestigated. ResultsandDiscussion: OurresultsdemonstratethatAg-Nco-dopingcanleadtotheformationofshallowacceptorlevels,whichareresponsibleforp-typeconduction.ThesubstitutionofZnwithAgintroducesadditionalstatesnearthevalencebandmaximum,shiftingtheFermileveltowardsthevalenceband,resultinginp-typebehavior.Theintroductionofnitrogenfurtherenhancesthep-typeconductivitybyprovidingadditionalacceptorstates. WealsoinvestigatetheeffectofAg-Nco-dopingontheopticalpropertiesofZnO.ItisfoundthatAg-Nco-dopingleadstoasignificantenhancementoftheopticalabsorptioninthevisiblerangecomparedtopristineZnO.Thisenhancementcanbeattributedtotheformationofdefectstatesassociated