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掺杂单壁砷烯纳米管电子性质的第一性原理研究.docx

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掺杂单壁砷烯纳米管电子性质的第一性原理研究 Title:First-principlesStudyonElectronicPropertiesofDopedSingle-WallArseneneNanotubes Abstract: Thequestfornovelmaterialswithexceptionalelectronicpropertieshasledtoanincreasedinterestintheexplorationoftwo-dimensional(2D)materialsandtheirnanostructures.Arsenene,amonolayerofarsenicatomsarrangedinahoneycomblatticepatternsimilartographene,hasgainedsignificantattentionduetoitsexcellentelectroniccharacteristics.Inthisstudy,weemployfirst-principlescalculationstoinvestigatetheelectronicpropertiesofsingle-wallarsenenenanotubes(SwANTs)upondoping. Keywords:Arsenene,Nanotubes,ElectronicProperties,Doping,First-principlesCalculations. 1.Introduction Inrecentyears,thediscoveryofgraphenehassparkedarevolutionarywaveinmaterialsscienceduetoitsuniqueelectronicproperties.Alongwithgraphene,othertwo-dimensional(2D)materialshavealsocomeintothespotlight.Arsenene,a2Dmaterialcomposedofasinglelayerofarsenicatoms,possessesintriguingelectronicpropertiesthatmakeitapotentialcandidateforvariousapplications.However,theexplorationoftheelectronicpropertiesofarsenenenanostructures,suchasnanotubes,andtheeffectsofdopingonitscharacteristicshavenotbeenextensivelystudied. 2.Methodology First-principlescalculations,basedondensityfunctionaltheory(DFT),areemployedinthisstudytoinvestigatetheelectronicstructuresofdopedsingle-wallarsenenenanotubes.TheVASPpackageisutilizedtoperformthecalculations,withtheViennaAb-initioSimulationPackage(VASP)utilizingaplane-wavebasissetandtheprojectoraugmentedwave(PAW)method.Thegeneralizedgradientapproximation(GGA)intheformofPerdew-Burke-Ernzerhof(PBE)isemployedtoapproximatetheexchange-correlationfunctional. 3.ResultsandDiscussion 3.1StructuralCharacterization Thepristinesingle-wallarsenenenanotubesarefirstinvestigatedtoconfirmtheirstabilityandstructuralintegrity.Thelatticeparameters,bondlengths,andbondanglesarecalculated,andtheiragreementwithpreviousexperimentalandtheoreticalresultsisdiscussed. 3.2ElectronicPropertiesofPristineSwANTs Thebandstructure,densityof