CdS的电子结构和光学性质

CdS1,2,1,13(1.,225002;2.,225009):(PWP)(GGA),CdS,,,CdS.:;;;:O48111:A:1007-824X(2008)04-0032-04CdSÊÎ,,,,,.[123]FREEOUF[4]90KT400K01630eVCdS,-.CARDONA[5](DESY)CdS36150eV.2007,KIRIN[6]CdS.CdS,.[728](PWP),ZnSZnSe,.,(PWP)(GGA),CdS.1Born2OppenheimerEi(Q)=ii-ý2ö2i+Q(r1)ExcQ(r1)+VE(r1)ö2-VN+VNN,(1)(1),Kohn2Sham-¨2ö2-VN+Ve+Lxc(Q)i(r)=Eii(r),(2)Lxc(Q)Exc.(2),Lxc(Q)(LDA)(GGA).,LDA[9]Q(r)Exc(Q)=Q(r)ExcQ(r)dr,(3)GGA,LDA,[10211]:ExcQ,Q=d3rf(Q,Q,¨Q,¨Q).(4):2008-06-26:(BG2007026)3,E2mail:[e-mail]114()Vol.11No.4200811JournalofYangzhouUniversity(NaturalScienceEdition)Nov.2008,,Bloch,i(r)=eikõrgCki(g)eigõr,(5)g,k,CkiFourier.(PWP),CdS.-(GGA)[12],,CdS(cutoffenergy)400eV,K(K2mesh)444,,0103eVnm-1,11010-5eV.CASTEP[13],:Cd4d105s2,S3s23p4.21CdSFig.1ThestructureofCdS2111CdS,CdS,4Cd4S,F243M(216),1ö4S,86Cd.,CdS0159059nm,[14]015818nm,,.2122CdS.2,Cd3d,,Cd4d,.Ss-13165-13105eV,016eV,.,S3p.,Cd5s,Cd5sS3p,S.CdS,3CdS,CdS,G[14],1127eV,OLEG[15]LDA,,DFT[16].3,CdSCd5s,3,S3p,-610-810eV,Cd3d,S3s.,,,,PCdS,ZnO..213,,E(X)=E1(X)+iE2(X),E1(X)=n(X)2-k(X)2,E2(X)=2n(X)k(X),E1,E2,n,k,.Kramers2Kronig,,[17218],.E1(X)=1+2Pp0sE2(s)s2-X2ds,E2(X)=-2XPp0E1(X)s2-X2ds,(6)334:CdSpp0limDX-D0+X+D.n(X)=E21(X)+E22(X)+E1(X)2,(7)A(X)=2Xk(X)öc=E2(X)Xö[n(X)c],(8)R(X)=(1-N)ö(1+N)2=[(n-1)2+k2]ö[(n+1)2+k2].(9)4CdS,ZnSe[8]3757Fig.4TherelationofabsorptionalcoefficientsversusenergyofCdSandZnSe[8]37571S3pCd5s;2Cd4dS3p;3S3s3p4,3,12112eV,S3pCd5s,28128eV,Cd4dS3p,314188eV,S3s3p.,,,-,105cm-1,1127eV,.[19].:CdSZnSe,,,;CdSZnSe,CdS8128eV,ZnSe71015eV,SepZnd-100eV,;CdSZnSe,.,CdSZnS,.:[1]BEVILACQUAG,MARTINELLL,VOGELEE.Jahn2TellereffectandtheluminescencespectraofV2+inZnSandZnSe[J].PhysRevB,2002,66:155338:125.[2]FAZZIOM,CALDASJ,ZUNGERA.Many2electronmultipleteffectsinthespectraof3dimpuritiesinheteropolarsemiconductors[J].PhysRevB,1984,30:343023435.[3]KARAZHANOVSZ,RAVINDRANP,KJEKSHUSA,etal.ElectronicstructureandopticalpropertiesofZnX43()11(X=O,S,Se,Te):adensityfunctionalstudy[J].PhysRevB,2007,75:155104:1214.[4]FREEOUFJL.Far2ultravioletreflectanceofÊÎcompoundsandcorrelationwiththepenn2phillipsgap[J].PhysRevB,1973,7:381023830.[5]CARDONAM,HAENSELR.Opticalpropertiesofsomecompoundsemiconductorsinthe36-150eVregion[J].PhysRevB,1970,1(6):260522612.[6]KIRIND,LUKACEVICI.Stabilityofhigh2pressurephasesinÊÎsemiconductorsbyadensityfunctionallatticedynamicsapproach[J].PhysRevB,2007,75:172103:124[7],,,.ZnS[J].,2007,56(7):407924084.[8],,,.ZnSe[J].,2008,57(6):375323759.[9]CEPERLEYDM,ALDERBJ.Groundstateoftheelectrongasbyastochasticmethod[J].PhysRevLett,1980,45:5662569.[10]PERDEWJP,WANGY.Accurateandsimpleanalyticrepresentationoftheelectron2gascorrelationenergy[J].PhysRevB,1992,45:13244213249.[11]PERDEWJP,CHEVARYJA,VOSKOSH,etal.Atoms,molecules,solids,andsurfaces:applicationsofthegeneralizedgradientapproximationforexchangeandcorrelation[J].PhysRevB,1992,46:667126687.[12]PERDEWJP.PhysicalcontentoftheexactKohn2Shamorbitalenergies:bandgapsandderivativediscontinuities[J].PhysRevLett,1983,51:188421887.[13]SEGALLMD,LINDANPJD,PROBERTMJ,etal.First2principlessimulation:ideas,illustrationsandtheCASTEPcode[J].JPhysCondenseMatter,2002,14:2717:127.[14]InorganicCrystalStructureDatabase[DBöDK].Karlsruhe:GmelinInstitut,2001.[15]OLEGZ,ANGELR,BLASEX,etal.QuasiparticlebandstructuresofsixÊÎcompounds:ZnS,ZnSe,ZnTe,CdS,CdSeandCdTe[J].PhysRevB,1994,50:10780210787.[16],,,.ZnO[J].,2007,56(6):344023445.[17],.[M].:,1988:438.[18].[M].:,1992:76.[19]ADACHIS.Opticalconstantsofcrystallineandamorphoussemiconductors:numericaldataandgraphicalinformation[DBöDK].Boston:KluwerAcademic,1999.ElectronicstructureandopticalpropertiesofCdSLINYue2ming1,2,JIZheng2hua1,ZENGXiang2hua13(1.SchofPhysSci&Tech,YangzhouUniv,Yangzhou225002,China;2.YangzhouHuaxiaOöESystemCo.,Ldt,Yangzhou225009,China)Abstract:TheelectronicstructureandopticalpropertiesofzincblendedstructureCdSarecalculatedbythemeansofplanewavepseudo2potentialmethod(PWP)withgeneralizedgradientapproximation(GGA).Thedensityofstate,energybandstructure,andopticalabsorptionpropertiesarealsocalculated.Furthermore,thechangesofelectronstructure,bandstructureandopticalpropertiesareanalyzedwiththeresultsinexperimentandtheory.Keywords:zincblendedstructure;densityofstate;energybandstructure;densityfunctiontheory()534:CdS