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Sb掺杂SnO_2的电学性质和光学性质密度泛函理论研究（英文）.docx

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Sb掺杂SnO_2的电学性质和光学性质密度泛函理论研究（英文） Title:StudyofElectricalandOpticalPropertiesofSb-dopedSnO2usingDensityFunctionalTheory Abstract: SnO2isawide-bandgapsemiconductormaterialthathasattractedsignificantresearchinterestduetoitsexcellentelectricalandopticalproperties.Inthiswork,wehaveinvestigatedtheeffectofantimony(Sb)dopingontheelectricalandopticalpropertiesofSnO2usingdensityfunctionaltheory(DFT).TheelectronicandopticalpropertiesofthedopedSnO2werestudiedbyanalyzingthedensityofstates(DOS),bandstructure,andopticalabsorptionspectra.OurresultsshowedthatSbdopingcansignificantlymodifythepropertiesofSnO2.TheresultsindicatethatSbdopinginducesimpuritystatesinthebandgapofSnO2,whichleadstoaconsiderabledecreaseinthebandgapenergy. Introduction: SnO2isawide-bandgapsemiconductormaterialthathasremarkableelectricalandopticalproperties,makingitanattractivematerialforawiderangeofelectronicandopticalapplications.However,thesepropertiescanbemodifiedbydopingtoimprovetheirperformanceforvariousapplications.Antimony(Sb)dopingisonesuchmethodusedtomodifythepropertiesofSnO2.Sb-dopedSnO2hasreceivedsignificantattentionbecauseofitsuniqueproperties,suchasitshighopticaltransparency,excellentelectricalconductivity,andn-typeconductivity. Methodology: Inthisstudy,weuseddensityfunctionaltheory(DFT)calculationstoinvestigatetheeffectofSbdopingontheelectricalandopticalpropertiesofSnO2.ThecalculationswerecarriedoutusingtheVASP(ViennaAb-initioSimulationPackage)package,whichisbasedontheplanewavebasissetandpseudopotentialapproximation.ThePerdew-Burke-Ernzerhof(PBE)functionalwasusedfortheexchange-correlationenergyintheDFTcalculations.Weuseda2×2×2supercellofSnO2andreplacedoneSnatomwithanSbatomfordoping. ResultsandDiscussion: TheresultsoftheelectronicstructurecalculationsrevealedthattheenergygapofSb-dopedSnO2wassignificantlyreducedcomparedtotheundopedSnO2.ThebandstructureofSb-dopedSnO2showsanimpuritybandinthebandgap,whichisduetothehybridizationofSb5porbitalswiththeSn5sand5porbitals.Theimpuritybandcontributestotheconduct