理论研究zno掺杂al_ga_in电子结构与光学属性_英文_

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1、第15卷第2期功能材料与器件学报Vol
15,No
22009年4月JOURNALOFFUNCTIONALMATERIALSANDDEVICESApr.,2009文章编号:1007-4252(2009)02-0153-06TheoreticalinvestigationonelectronicandopticalpropertiesofZnOdopedwithAl,GaandIn1,21,21,333ZhANGWei-hu,ZhANGFu-chun,ZhANGZhi-yong,YANJun-fen,YUNJiang-ni(1.XIANInstituteofOpticsandprecision

2、mechanicsofCAS,Xian710068,China;2.CollegeofPhysics&ElectronicInformation,Yana'nUniversity,Yana'n716000,China;3.InformationscienceandtechnologyInstitution,NorthwestUniversity,Xian710127,China)Abstract:TheeffectofA,lGaorIndopingontheelectronicstructureandopticalpropertiesofZnOwereperformedbythefirst

3、-principlescalculationofplanewaveultra-softpseudo-potentialtechnologybasedonthedensityfunctiontheory(DFT).Thecalculatedresultsrevealedthatduetotheshallowdonordoping,therewerelotsoffreecarrierinthebottomofconductionband.Furthermore,Al,GaorInionoccupytheZnsitesofwurtztelatticebehavesasashallowdonor,wh

4、ichimprovedgreatlytheconductivityofsemiconductor.theopticalbandgapwasbroadedandmovedtowardslowenergy,andweremadethetransparentconductingfilms.Itisalsofoundthatourresultsareingoodagreementwithotherexperimentalresults.Inaddition,ThedesignandapplicationofoptoelectronicsmaterialsofZnOwereofferedintheth

5、eorydata.Furthermore,thecalculatedresultsalsoenablesmoreprecisemonitoringandcontrollingduringthegrowthofZnOmaterialsaspossible.Keywords:zincoxide;firstprinciples;doped;opticalproperties,densityfunctiontheory(DFT)CLC:TB304.2

Documentcode:A理论研究ZnO掺杂Al;Ga;In电子结构与光学属性1,21,21,333张威虎,张富春,张志勇,阎军峰,贠江妮(1.中国

6、科学院西安光学精密机械研究所,西安710068;2.延安大学物理与电子信息学院,延安716000;3.西北大学信息科学与技术学院,西安710127)摘要:计算了Ga、Al、In掺杂对ZnO体系电子结构和光学性质的影响。所有计算都是基于密度泛函理论(DFT)框架下的第一原理平面波超软赝势方法。计算结果表明:Ga、A、lIn掺杂在ZnO中占据了Zn位置,为n型浅施主掺杂,导带底引入了大量由掺杂原子贡献的导电载流子,明显提高了体系的电导率。同时,光学带隙展宽,且向低能方向漂移,可作为优良的透明导电薄膜材料。同时,计算结果为我们制备基于ZnO透明导电材料的设计与大规模应用提供了理论依据,也为监测和控制

7、ZnO透明导电材料的生长过程提供了可能性。关键词:ZnO;第一性原理;掺杂;光学属性;密度泛函理论Receiveddate:2008-03-25;

Modifieddate:2008-05-15Biography:ZHANGWeihu(1961-),professor(E-mai:lydzwh@163.com,zhangfuchun72@163.com).154














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