资源描述:
《theoretical studies on the reaction mechanism of ascl3 with h2 in the vapor phase epitaxy of gaas》由会员上传分享,免费在线阅读,更多相关内容在教育资源-天天文库。
1、TheoreticalStudiesontheReactionMechanismofAsCl3withH2intheVaporPhaseEpitaxyofGaAs263则2007.3结构化学(JIEGOUIfUAXUE)ChineseJ.Sfruct.Chem.VbI.26.No.3267~272TheoreticalStudiesontheReactionMechanismofAsCl3withH2intheVaporPhaseEpitaxyofGaAs①MALinGUANWen.JiaXUChang—ZhiSUNRen—Anat'9(Schoolo./'Chemistr)'and
2、ChemicalEngineering,LiaoningNormalUniversity,Dalian116029,Chinn,(&'hoolofPharmaceuticalScience,SunYat-senUniversity,Guangzhou510080,China)ABSTRACTThereactionmechanismofAsCI3withH2hasbeenstudiedbyusingthemethodofBHandHLYPinDensityFunctionalTheoryfDFT)atthe6—3IlGbasisset.Thetransitionstateofe
3、achreactionisverifiedviatheanalysisofvibrationmodeandIntrinsicReactionCoordinate(IRC).Meanwhile,single—pointenergyhasbeencalculatedattheQCISD(T)/6—3llGleve1.andthezero—pointenergycorrectionhasbeenmadetothetotalenergyandreactionenergybarrie~ItshowsthatAsCI3reactswithH2tofirstresultinAsHCI2whichm
4、ayinclinetoself-decomposeandfinallyaffordtheproductAs2,orcontinuetoreactwithH2toprovidetheproductAsH3.Thecomputingresultdemonstratesthattheformeristhemainreactionchanne1.Keywords:AsC13/H2,transitionstate,DFTlIJ,JTRoDUCTIoNGaAsisoncofthemostimportantandversatilesemi-conductivematerialsamongsemi.
5、conductivechemicalcompounds.Itsforbiddenbandandelec—tronmobilityarelargerthanthoseofsiliconandgermanium.Therefore,thedevicesmadebyGaAsmaterialpossesssuchexcellentpropertiesasnicefrequencyresponse,fastspeed,andhighworkingtemperature【'.GaAsvaporphaseepitaxy,basedondisproportionationreaction,widel
6、yutilizesGa/AsClffH2system,whosefundamentalprincipleisthatGaismigratedintheformofGaCI,andentersthevaporphase.Whenitistransportedtothelowtemperaturesite,thedisproportionationreactionofGaClOccursintheAssteamatmosphere.thusob.tainingGaAs,andthenGaAsmonocrystalmem—branegrowsonthesubstrateaccordingt
7、oprede—terminedofientation[.ReportsathomeandabroadaremuchemphasizedonthethermodynamicanddynamicstudiesofthecrystalgrowthsurfaceinexperimentI~引.whereasthestudiesonreactionmechanismarerare.'Inthispaper,quantumchemistrymethodisem—plo