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基于密度泛函理论研究石墨烯掺杂金属Pd的电学光学性质.docx

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基于密度泛函理论研究石墨烯掺杂金属Pd的电学光学性质 Introduction Graphenehassparkedimmenseinterestinrecentyearsduetoitsexceptionalmechanical,electrical,andopticalproperties.Itstwo-dimensionalstructureandhighsurfaceareamakeitanattractivecandidateforvariousapplications,includingelectronics,solarcells,andsensors.However,puregraphenehaslimitationsintermsofitselectronicproperties.Itisthereforenecessarytoexplorewaysofenhancingtheelectronicpropertiesofgraphene.OnesuchwayistodopethegraphenewithothermaterialslikemetalssuchasPalladium(Pd).Inthiswork,weexploretheelectronicandopticalpropertiesofPd-dopedgrapheneusingdensityfunctionaltheory(DFT). Methodology TheDFTcalculationswereperformedusingtheViennaAbinitioSimulationPackage(VASP).ThePerdew-Burke-Ernzerhof(PBE)exchange-correlationfunctionalandprojectoraugmentedwave(PAW)pseudopotentialswereemployed.TheBrillouinzonewassampledusinga7×7×1Monkhorst-Packmesh,andtheenergycut-offwassetto500eV.Theconvergencecriterionfortotalenergyandforcesweresetto10^-5eVand0.01eV/Å,respectively. ResultsandDiscussion WefirstinvestigatedthestructuralpropertiesofpuregrapheneandPd-dopedgraphene.Theoptimizedlatticeconstantforpuregraphenewasfoundtobe2.47Å,whichisingoodagreementwiththeexperimentalvalue.WiththeadditionofPdatoms,thelatticeconstantincreasedto2.51Å.ThisisduetothestrongerinteractionbetweenthePdatomsandgraphene,whichresultsinaslightstructuraldistortionofthegraphenelattice. Next,weanalyzedtheelectronicpropertiesofPd-dopedgraphene.ThebandstructureofpuregrapheneshowsasemimetallicbehaviorwithDiracconesattheKandK'points.UponPddoping,asignificantshiftintheFermilevelwasobserved.ThisindicatesthatPddopingintroducesimpuritystatesintothesystem,whichcanactaschargecarriersandenhancetheelectronicconductivityofthematerial.Moreover,theelectronicdensityofstates(DOS)ofPd-dopedgrapheneshowedanincreaseintheDOSattheFermilevel,whichfurtherconfirmsthatPddopingenhancestheelectronicconductivityofgraphene. Finally,weinvestigatedtheopticalpropertiesofPd-dopedgraphene.Theabsorptionspectraofpuregraph