Al掺杂纤锌矿ZnO的电子结构研究_杜晔平

1322008122212AIZno,,,(,650093)(DFT),(GGA)PW91,ZnO,,z,ZnO,1,AlZnO,ZnOResearchonElectronicStrueturePr0PertiesofZnODOPedbyAIDUYePing,CHENJingehao,FENGJing,RUANJing(KeyboratoryofAdvaneedMaterialsofPreeious--NonferrousMetalsofMinistryofEdueation,KunrniUniversityofScieneeandTeehnoly,Kunming650093)AtInthisartiele,optiealandeleetroniepropertiesofZnOdopedbyAlarestudiedbasedonDFTtheorCorrelationenergyofelectronexehae15combinedwithGGAintheformofPW91.Theelementsdopedbyreplaee-mentandinsideofZnOareealeulated.ThelattieeandeleetroniestruetureproPertiesofthesemodelsareealeulatedandeomredththeexperimentsandprevioustheoretiealworks.analyzingtheresults,theza515eonstrietedaftergeometryoPtzatioBydopi,theeonduetivitiesforthofthemodelsareinereasedandtheratioofAItoZnOat-omhasanimportanteffectontheabilityofconduetivitTheabilityofeonduetivity15greatlyaffeetedbythedopingeoncentratioIntheendtheruleofeleetrontransition15analysed.Keywdssenueonduetor,ZnO,doped,AbinitioealeulationOZno,3.37eV,,(60meV),(400~700nln),(UV),[1,2,ZnO,ZnOV(),ZnOn,Znon,,mAAtZnO[s.6,,IT(),IT(ZnOAl,,AIGaIn,Zn()11.1ZnO5.689/c,,,~P63mc,Zn,Zn40,[ZnO4],,Zn02x2l,=6.49s5A,5.2054,a90,,120l,(a)ZnO;(b)AlZnO,AlZnO;(c)AlZno,AIZnZn,O,Al1.21)FT,CASTEP(Cambridgeserialtotalenergypaeke)4.0,(GGA),PBE,Kohn-Sham1FT,:,(50361003);(2oo6E003Z);:,1982,,E-mail:[e-mail]/133.r),,;],.,.,lJT!7ur~tVlr,TlrIJ,rr}J.,110,(r)n!(:)jZ:(r),n,p(r);..,,;{1d;3,,380.0eV,2.0X106eV/atom,1.OX10eV,BZk4X4x6,200,0.01eV/nrn,Pulay12DFig15et,pbofsunllofn.l22.11Al,0AlZnAl0Zn,Alab,,;AIZn,ab,,ZnO,{0001},,z,z:Al,,;.,,+(0.O53nln)Zn2(0.O74nm),AP(O),AiZn,1.611.65,1AO31,AlZnAl,,ZnOAI,AIZn,,,2.2ZnO2,(a)ZnO;(b)AlZnO,()ZnO2(a)AlZnO2(b)AlZnO,(2219eV)025,353P;(10oeV)Zn3d0Zp,,,AI353PZn45O25,,2(b)Al3P2(a),2(a)Al3s2(b),A1,0ZnOAl,Al353P,AlOAl35025,,,,Bloch[s.,7ZnO,,3Pauling(Ai:1.61,Zn:1.65,0:3.5),,AI3p,Zn4522OZp,O,A13PZn4s1,,,1Theeomparisonofpuresurcellandnon--dopedsupercelloflatticeconstant909089.89./b/A/Ay/()Vol~/AO/AAZn/Al(eV/atom)()()Tablel--~~,-a/A6.89516.63986.49856,90666.63996.49855.06624.94885.20547423.26.75120.19121.58205.52188.582.595120190.382.1241.7881.8204.75855,21684.9320Zn()1.25eV,3.37eV,,GGA,0ZpZn3d4s,,,Al(1),z,,1342008122212A1AlZnOZ0,,,n,AlZnO(),2AlZnO,,Zn1,71,8,AlZnO(3%),ZnOZnA12O4,,,,32.33,(a)Zno,(b)Al,()AiZno(3(b)(c)),AlZnO.,,ZnOO,:3,3p;Zn:3do,452;O:25,,2P4:ZO,Z+,AlZnOZnz+A13ZnZ+Ala+,AlZnO7r,ZnO,ZnO,ZnO,,32,ZnO,Zn(0.82),O(0.82),Zn4,Zn6Zns,Zn4A1,AlZn,0,,,A13+ZnZ+pd,2OZJ,Zn6Zns,Al,O,2,AIZn,,,Al350304()350603()AlZnO/1352Table2PopulationsoforbitSPeeiesIonsPdTotal6.826.8211.18Charge(e)BondZn4-(/Zns08Zns04PoPulation0.40/0.410.40Zn408/Zn8(8Zn4O6/Zn606Zns-O4/Zn60.34/0.110.35/0.080.19/0.19Ž0tzƒU”11UUn”,UC”..nU“U†O0Q7.01111U1.1..111Zn()n„”U0.00dlŽJAQ0.00Zn6/ZnsAll(/AllZn6104/AllZnsAll08/AnZn4O6O8/O4O8/O4O6Zns04/Zn6O4Zn601/01030.630.39/0.060.27/0.110.38/0.310.07/0.08/0.080.40/0.390.26/0.04,9UUQ11Q80nQUŽX†1O.Q.ŽJJnJ0CU.UC”0001868781086849536.6.6.n11nl.QOQOLI”,AOJn”nUC†Q.…†OJO.n„n,1JJ”,.jOJUUQ6UgU00db...Un0.64644n68100Zn000ZnZnZnAIZn().n”6OLI0.006.810.006.909.9811.220.001.500.0.0.781.50All03/All010.52/0.52bLLj‹UOnO.nƒUU1.1””Ž6.1111UU11”O,.00ZnAIAlZn()Z+Ala+,AlZnOZ+A13+,ZnOZnZJ6;(4)2,Zn,+3+,Al35063()350603P0,0()320Fig3Electl,onlitydisbutionPnleofZ03,Al2Zn(),:(l)A1,ZnO,ZnO;(2)AiZnOAl,ZnO,p/n;(3)AlZnOZ+A13+J1PeartonSJ,NortonDP,etal.ProgMateri,2005,50:2932ZhangYB,SritharanT,etaLPhRevB,2006,73:1724043ChenLL,YeZZ,LuJG,etaLApplPhysLett,2006,89:2521134YeZZ,FeiZG,etal.CrystGrowth,2004,265:127SKKJ,ParkYR,etaLApplPhLett,2001,78:4756SabineTM,HoggS,etal.ActaCrystallographieaB,1969,25:22547KaraesyoshidaH,SatoK.PhysieaB,2003,327:3378CarR,ParrinelloM,etal.PhysRevLett,1985,55:24719VanderbiltD,etal.PhysRevB,1990,41:789210MatsuuraY,etal.SensorAetuatB,1991,5:20511RenCY,ChiouSH,etal.PhysieaB,2004,349:13612ShiYJ,DuYL,ChenG,etal.ApplPhLett,2007,368:49513KobashiA,etal.PhysRevB,1983,28:94614,,,.,2007,22:35915,,.,2006,40:187316,,.,2007,56:535917,,.,2007,56:5990()