掺Ga对ZnO电子态密度和光学性质的影响

599201091000-3290/2010/5909/6466-07ACTAPHYSICASINICAVol.59No.9September20102010Chin.Phys.Soc.GaZnO*235000200912242010116GaZnO.GaZnO.Ga2.42×1021cm－3ZnO104.GaZnO、、ZnO.ZnOZnOGa.ZnOGaPACC7115M71257840G*60806015.[e-mail]1—3.ZnO3.3eV、、、、4—8.ZnO60meVGaN21meV25meVZnO.ZnOZnO.Novodvorsky9GaZnOBhosle10ZnOGa—Miyake11-GZO.ZnOGa、1213.14—19.ZnOGa.ZnOGa、、.2.2.1.ZnOP63mcC46va=b=0.3249nmc=0.5206nmα=β=90°γ=120°ZnOc/a1.602c/a=1.633.cZn—O0.1992nmZn—O0.1973nm.ZnO.ZnOO2－Zn-O4Zn2+O2－.2×2×2ZnO8ZnO32.16.25%.9GaZnO64671.1GaZnO2.2.-GGAPBE20.kGaZnOEcut340eVBrillouinMonkhorst-Packk4×4×2.Pulay1×10－6eV/atom.BFGS0.05eV/2×10－5eV0.1GPa0.002..O2s22p4Zn3d104s2Ga3d104s24p1.ZnO.3.3.1.ZnOGaZnOZnOPDOSTDOS2.2ZnOZnOZn3d53dedz2dx2－y2t2dxydyzdxz.2Zn－6.2—－4.7eVt2－4.7—0eVe1.3—9.2eVt*2.t2Zn—Oet*2Zn—O.2646859ZnOZn3deZn3dt2Zn4sa*1Zn3dt*2.3.2.ZnOGaZnOGa3.Ga3d－19.5eVt2－16.5eVe.Ga3d.GaGa4sGa4pO2pZn3dsp-d.Gan.3ZnOGaGan0=1V∫∞EcfEgcEdE1gcEVfE=11+expEi－EF()kT.2T=0KfE=0EiEF1EiEF{.33ZnOGa2.42×1021cm－3Aghamalyan21.Look22ZnO1017cm－3Ga104.GaZnO.3.3.3.3.1.ZnOGa.45GaZnO.GaZnO.GaZnOεi5E1E2E3E4E54.28eV5.69eV9.21eV12.96eV14.84eV..E1Zn4sO2pE2O2pZn3dE3E4Zn4sO2pZn3dE5O2pZn3d.GaZnOεiI18.65eVO2pZn3d.GaGa4sZn4s9GaZnO6469.GaGaGa4sZn3dO2p.KKεrεiεrεi.GaZnOε03.6Gaε02.1GaZnO.4ZnO5ZnOGa3.3.2.ZnOGaN=n+iκ.4n2－κ2=εr52nκ=εi.667GaZnO.GaZnOn01.91.49.κ2.5eV4.2eV.1.7—3.1eVGaZnOnZnOGa.ZnO15—22.5eVκnεr0.ZnOZnO.Ga12.5—14.5eVκnZnOGa.GaZnO.6ZnO7ZnOGa3.3.3.ZnOGa.8GaZnO647059.GaZnO2.6eV1.7—3.1eV16.5eV4×105cm－1Zn3dO2p.Ga4.24eV15.5eVZnOGa.9eV12.9eV1.5×105cm－11.4×105cm－112.9eV15.5eV.ZnOZnOZnOGa..8ZnOGa、αhν=Chν－Eg1/27Chν.1/2.ZnOZnO3.47eV3.44eV23.GaZnO4.25eVZnO.3.3.4.ZnOGa9GaZnO.GaZnO1.7—3.1eV10%—13%17eV37%.GaZnO13eV32%13eV25eV.5%GaZnO8GaZnOGaZnOGaZnO.9ZnOGa4.PWPGGAGaZnO.GaGan.2.42×1021cm－3GaZnO.GaZnO、、GaZnO.ZnOZnO3.47eV4.25eVZnOGa..9GaZnO64711NomuraKOhtaHUedaKKamiyaTHiranoMHosonoH2003Science30012692zgürüAlivovYILiuCTekeAReshchikovMADoˇganSAvrutinVChoSJMorkoH2005J.Appl.Phys.980413013PeartonSJNortonDPIpKHeoaYWSteinerbT2005Prog.Mater.Sci.502934SucheaMChristoulakisSMoschovisKKatsarakisNKiriakidisG2006ThinSolidFilms5155515WaterWChuSYJuangYDWuSJ2002Mater.Lett.579986MichelottiFBelardiniARousseauARatsimihetyASchoerGMuellerJ2006J.Non-CrystSolids35223397HupkesJRechBKluthORepmannaTZwaygardtaBMülleraJDresebRWuttigM2006Sol.Energy.Mater.Sol.Cells9030548JeongWJKimSKParkGC2006ThinSolidFilms5061809NovodvorskyOAGorbatenkoLSPanchenkoVYKhramovaODCherebiloYAWenzelCBarthaJWBublikVTShcherbachevKD2009Semiconductors4341910BhosleVTiwariANarayanJ2006J.Appl.Phys.10003371311MiyakeAYamadaTMakinoHYamamotoNYamamotoT2009ThinSolidFilms517313012ZhaoHFCaoQXLiJT2008ActaPhys.Sin.575828inChinese、、200857582813YamamotoTKatayamaYH2002PhysicaB30215514ChenKFanGHZhangY2008ActaPhys.Sin.571054inChinese、、200857105415ShiLBLiMBRenJYWangLJXuCY2009Chin.Phys.B1873316DuanMYXuMZhouHPShenYBChenQYDingYCZhuWJ2007ActaPhys.Sin.565359inChinese、、、、、、200756535917TangXLüHFMaCYZhaoJJZhangQY2008ActaPhys.Sin.577806inChinese、、、、200857780618WangZJLiSCWangLYLiuZ2009Chin.Phys.B18299219GuoJYZhengGHeKHChenJZ2008ActaPhys.Sin.573740inChinese、、、200857374020SegallMDLindanPJDProbertMJPickardCJHasnipPJClarkSJPayneMC2008J.Phys.Condens.Matter14271721AghamalyanNRKafadaryanEAHovsepyanRKPetrosyanSI2005Semicond.Sci.Technol.208022LookDCClafinBAlivovYIParkSJ2004Phys.Stat.Sol.A201220323MangAReimannKRübenackeS1995SolidStateCommun.94251647259TheeffectonelectronicdensityofstatesandopticalpropertiesofZnObydopingGa*LiuJian-JunDepartmentofPhysicsandElectronicInformationHuaibeiNormalUniversityHuaibei235000ChinaReceived24December2009revisedmanuscriptreceived16January2010AbstractTheelectronicstructuresandopticalpropertiesofpureandGa-dopedwurtziteZnOarestudiedbyusingfirst-principlesplanewavepseudopotentialmethodbasedonthedensityfunctionaltheory.ThebondingofZnOandchangesindensityofstatesareanalyzedusingofthecrystalligandfieldtheory.Electronconcentrationis2.42×1021cm－3bycalculationandcarrierconcentrationofZnOisraised104foldbydopingGa.AnalysisofdielectricfunctionrefractiveindexabsorptionspectrumandreflectancespectrumofpureandGa-dopedZnOshowsthattheopticalabsorptionedgemovingtohighenergyleadsopticalgaptobroaden.Inthevisiblelightregionopticalabsorptioncoefficientandreflectivityarereducedandopticaltransmittanceisincreasedsignificantly.OpticalpropertiesofZnOareimprovedeffectivelybyGadoping.KeywordsdensityfunctionaltheorydensityofstatesopticalpropertiesZnOGaPACC7115M71257840G*ProjectsupportedbytheYoungScientistsFundsoftheNationalNaturalScienceFoundationofChinaGrantNo.60806015.[e-mail]