theoretical studies on the reaction mechanism of ascl3 with h2 in the vapor phase epitaxy of gaas

theoretical studies on the reaction mechanism of ascl3 with h2 in the vapor phase epitaxy of gaas

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时间:2018-07-07

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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

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