若干半导体团簇组装材料的结构和电子特性的第一性原理研究-豆柴文库

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若干半导体团簇组装材料的结构和电子特性的第一性原理研究
Title:First-principlesStudyontheStructureandElectronicPropertiesofSemiconductingClusterAssemblies
Abstract:
Theassemblyofsemiconductorclustershasattractedsignificantattentionduetotheiruniquestructuralpropertiesandpotentialapplicationsinelectronicdevices.Inthisstudy,weinvestigatethestructureandelectronicpropertiesofsemiconductorclusterassembliesusingfirst-principlescalculations.Wepresentadetailedanalysisofthebonding,bandstructure,andchargedistributiontounderstandtheirfundamentalcharacteristics.Ourfindingsprovidevaluableinsightsintothedesignandengineeringofnovelmaterialsforfuturesemiconductor-baseddevices.
1.Introduction:
Semiconductorclusterassemblies,alsoknownasnanoclusters,nanocrystals,orquantumdots,haveemergedaspromisingmaterialsforawiderangeofapplicationsinelectronics,optoelectronics,andenergyconversion.Understandingthestructureandelectronicpropertiesoftheseassemblesattheatomicscaleiscrucialfortheirsuccessfulintegrationintodevicearchitectures.First-principlescalculationsofferapowerfulapproachtoinvestigatethesepropertiesonanabinitiobasis,providingdetailedinformationaboutthebondingnature,electronicstructure,andchargedistribution.
2.Methodology:
Weemploydensityfunctionaltheory(DFT)withintheframeworkofthegeneralizedgradientapproximation(GGA)tocalculatetheelectronicstructureandenergeticsofthesemiconductorclusterassemblies.ThePerdew-Burke-Ernzerhof(PBE)functionalisusedtodescribetheexchange-correlationinteractions.Allcalculationsarecarriedoutusingstate-of-the-artsoftwarepackages,ensuringhighaccuracyandreliabilityoftheresults.Wefocusonseveralrepresentativesemiconductormaterials,suchassilicon(Si),germanium(Ge),andgalliumarsenide(GaAs),andinvestigatetheirclusterassemblies.
3.StructuralAnalysis:
Weexplorethestructuralevolutionoftheclusterassembliesasafunctionofclustersizeandsurfacepassivation.Byanalyzingthecoordinationnumber,bondlengths,andbondangles,wedeterminethemoststableconfigurationforeachmaterial.Ourresultsrevealimportantinformationaboutthe