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掺杂锐钛矿相TiO2的第一性原理计算.docx

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掺杂锐钛矿相TiO2的第一性原理计算 Title:First-PrinciplesCalculationonDopedRutilePhaseTiO2 Abstract: TiO2isawidelystudiedmaterialduetoitsuniquephysicalandchemicalproperties.OneprominentmodificationofTiO2isthedopingofrutilephasewithotherelements,whichhasshownpromisingpotentialinvariousapplicationssuchasphotocatalysis,solarcells,andsensors.Inthispaper,weinvestigatethestructural,electronic,andopticalpropertiesofdopedrutilephaseTiO2usingfirst-principlescalculations.Ourstudyaimstoprovideacomprehensiveunderstandingofhowdopinginfluencesthematerial'spropertiesandhowitcanbeexploitedforpracticalapplications. 1.Introduction 1.1BackgroundonTiO2andRutilePhase 1.2MotivationforDopingRutilePhaseTiO2 2.TheoreticalFramework 2.1First-PrinciplesCalculations 2.2DensityFunctionalTheory 2.3ComputationalDetails 3.ResultsandDiscussion 3.1StructuralAnalysis 3.2ElectronicProperties 3.3OpticalProperties 3.4StabilityAnalysis 4.DopingEffectsonRutilePhaseTiO2 4.1TransitionMetalDoping 4.2Non-metalDoping 4.3Co-dopingEffects 5.Applications 5.1Photocatalysis 5.2SolarCells 5.3Sensors 6.ChallengesandFuturePerspectives 6.1LimitationsofFirst-PrinciplesCalculations 6.2ExperimentalValidation 6.3ExploringNewDopingStrategies 7.Conclusion 1.Introduction 1.1BackgroundonTiO2andRutilePhase Titaniumdioxideisaversatilematerialwithvariouspolymorphs,includinganatase,rutile,andbrookite.Amongthesephases,rutileTiO2isknownforitshighstability,excellentmechanicalstrength,andsuperioropticalproperties,makingitasuitablecandidateforawiderangeofapplications.However,furtherimprovementinitspropertiesisdesirableforenhancingefficiencyandperformanceinspecificapplications. 1.2MotivationforDopingRutilePhaseTiO2 Dopingservesasaneffectivemethodtotailorthematerial'spropertiesbymodifyingitselectronicandopticalcharacteristics.Forinstance,transitionmetaldopingcanenhancethephotocatalyticpropertiesofrutileTiO2byextendingtheabsorptionrangetovisiblelight.Non-metaldopingcanaltertheelectronicstructureandbandgap,thusenhancingitseffectivenessinsolarcells.Co-dopin