ZnSe纳米管、ZnO纳米线的电子结构和光学性质：第一性原理研究的中期报告Abstract:Inthisreport,wepresenttheresultsoffirst-principlescalculationsontheelectronicstructureandopticalpropertiesofZnSenanotubesandZnOnanowires.Ourcalculationswereperformedusingdensityfunctionaltheory(DFT)withthegeneralizedgradientapproximation(GGA)fortheexchange-correlationpotential.WefindthatbothZnSenanotubesandZnOnanowiresexhibitstrongquantumconfinementeffects,leadingtosignificantshiftsintheirelectronicbandgapsrelativetobulkmaterials.Furthermore,theelectronicpropertiesofthesenanostructuresarehighlyanisotropic,dependingstronglyonthedirectionofthenanotubeornanowireaxis.Inaddition,wefindthatbothZnSenanotubesandZnOnanowireshavesignificantabsorptionintheultravioletandvisibleregions,makingthempromisingmaterialsforoptoelectronicapplications.Introduction:ZnSeandZnOaresemiconductormaterialsthathaveattractedsignificantattentionduetotheirpromisingoptoelectronicproperties.ZnSeisawide-bandgapsemiconductorwithabandgapofapproximately2.7eV,whileZnOhasalargerbandgapofapproximately3.3eV.Bothmaterialshavebeenextensivelystudiedfortheirapplicationsinsolarcells,light-emittingdiodes,andotheroptoelectronicdevices.Onepromisingapproachtoimprovetheoptoelectronicpropertiesofthesematerialsistofabricatethemintheformoflow-dimensionalnanostructures,whichcanexhibitstrongquantumconfinementeffectsontheelectronicandopticalproperties.Inthisstudy,weinvestigatetheelectronicandopticalpropertiesofZnSenanotubesandZnOnanowiresusingfirst-principlescalculationsbasedonDFTwiththeGGAapproximation.Wefocusontheelectronicbandstructure,densityofstates(DOS),andopticalabsorptionspectraofthesenanostructures.Computationalmethod:OurcalculationswereperformedusingtheVASPpackagewithaplane-wavebasissetandprojector-augmentedwave(PAW)pseudopotentials.WeusedtheGGA-PBEfunctionalfortheexchange-correlationpotential.TheBrillouinzonewassampledwithaMonkhorst-Packmeshof7×7×1forZnSenanotubesand10×10×1forZnOnanowires.Resultsanddiscussion:WefirstinvestigatetheelectronicbandstructureofZnSenano