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关于氧化硅烯结构和电子性质的第一性原理研究(英文).docx

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关于氧化硅烯结构和电子性质的第一性原理研究(英文) First-PrinciplesStudyontheStructuralandElectronicPropertiesofSiliconOxideGraphene Graphenehasattractedsignificantattentionduetoitsremarkableelectronicandmechanicalproperties.However,thelackofabandgapinpristinegraphenelimitsitsapplicationinelectronicdevices.Recently,siliconoxidegraphenehasemergedasapromisingcandidateforelectronicapplicationsduetoitstunablebandgap.Inthisstudy,weperformafirst-principlesinvestigationonthestructuralandelectronicpropertiesofsiliconoxidegraphene. Weusedensityfunctionaltheory(DFT)withthePerdew-Burke-Ernzerhof(PBE)exchange-correlationfunctionaltocalculatetheelectronicandstructuralpropertiesofsiliconoxidegraphene.Weconsidervariousstoichiometriesofsiliconoxidegraphenewithdifferentoxygenconcentrations,rangingfrom25%to75%. Ourresultsshowthatthelatticestructureofsiliconoxidegrapheneissensitivetotheoxygenconcentration.Astheoxygenconcentrationincreases,thelatticeparametersdecrease,indicatingastrongerchemicalbondingbetweensiliconandoxygenatoms.Moreover,thebandgapofsiliconoxidegraphenealsoincreaseswiththeoxygenconcentration.Thebandgapofpristinegrapheneiszero,whilethebandgapoffullyoxidizedsiliconoxidegrapheneisashighas3.4eV,whichisintherangeofthebandgapofconventionalsemiconductors. Wefurtherinvestigatetheelectronicpropertiesofsiliconoxidegraphenebycalculatingthedensityofstates(DOS)andchargedensitydistributions.OurcalculationsshowthattheDOSofsiliconoxidegraphenehasapeakatthevalencebandmaximum,whichismainlycontributedbytheporbitalsofoxygenatoms.Theconductionbandminimumofsiliconoxidegrapheneismainlycontributedbythesorbitalsofsiliconatoms.Thechargedensitydistributionssuggestthatthebondingbetweensiliconandoxygenatomsiscovalentinnature,andthatthechargetransferbetweenatomsislimited. Inconclusion,wehaveperformedafirst-principlesinvestigationonthestructuralandelectronicpropertiesofsiliconoxidegraphenewithdifferentoxygenconcentrations.Ourcalculationsrevealthatthelatticestructureandbandgapofsiliconoxidegraphenearesensitivetotheoxygencon