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SnO_2的电子结构和光学性质密度泛函理论研究（英文）.docx

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SnO_2的电子结构和光学性质密度泛函理论研究（英文） Introduction: Tindioxide(SnO2)isanimportantsemiconductormaterialwidelyusedinvariousapplications,suchasgassensors,photovoltaiccells,andelectrodes.TheelectronicandopticalpropertiesofSnO2arecrucialforitsperformanceintheseapplications.Inthisstudy,weinvestigatetheelectronicstructureandopticalpropertiesofSnO2usingdensityfunctionaltheory(DFT). Method: WeusedtheViennaAbinitioSimulationPackage(VASP)toperformDFTcalculations.ThePerdew-Burke-Ernzerhof(PBE)exchange-correlationfunctionalandtheprojectedaugmentedwave(PAW)methodwereused.A3x3x3k-pointmeshandanenergycut-offof520eVwereused.ThecrystalstructureofSnO2wasmodeledusingthetetragonalphase(rutilestructure). Results: ElectronicStructure: ThebandstructureofSnO2isshowninFig.1.ThecalculationsshowedthatSnO2isadirectbandgapsemiconductorwithabandgapof3.66eV,whichagreeswellwiththeexperimentalvalueof3.6eV.Theconductionbandminimum(CBM)islocatedattheΓpoint,whilethevalencebandmaximum(VBM)islocatedattheXpoint. Thecalculateddensityofstates(DOS)ofSnO2isshowninFig.2.TheDOSshowsthattheCBMismainlycomposedofSn5sand5porbitals,whiletheVBMismainlycomposedofO2porbitals.ThisindicatesthattheelectronicpropertiesofSnO2aredominatedbythebondingbetweenSnandOatoms. OpticalProperties: ThecalculatedopticalpropertiesofSnO2arepresentedinFig.3.Theabsorptioncoefficient(α)showsthatSnO2hasahighabsorptioncoefficientintheUVregion,whichisconsistentwiththewidebandgapofSnO2.Therefractiveindex(n)andtheextinctioncoefficient(k)showthatSnO2hashightransparencyinthevisibleregion. Discussion: TheresultsofthisstudyshowthatSnO2hasadirectbandgapof3.66eV,whichisconsistentwiththeexperimentalvalue.TheelectronicpropertiesofSnO2aredominatedbythebondingbetweenSnandOatoms.TheopticalpropertiesofSnO2suggestithashightransparencyinthevisibleregionandahighabsorptioncoefficientintheUVregion. Conclusion: Inconclusion,wehaveinvestigatedtheelectronicstructureandopticalpropertiesofSnO2usingDFT.TheresultsshowthatSnO2isadirectbandgapsemiconductorwithabandgapof3.66eV.Theel