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1、Mater.Res.Soc.Symp.Proc.Vol.1203©2010MaterialsResearchSociety1203-J16-02SimulationsofCVDDiamondFilmGrowthUsingaSimplifiedMonteCarloModel11112PaulW.May,JeremyN.Harvey,NeilL.Allan,JamesC.RichleyandYuriM.Mankelevich1SchoolofChemistry,UniversityofBristol,BristolBS81TS,UnitedKingdom.2Skobel’tsynInst
2、ituteofNuclearPhysics,MoscowStateUniversity,Vorob’evygory,Moscow119991,Russia.ABSTRACTAsimple1-dimensionalkineticMonteCarlo(KMC)modelhasbeendevelopedtosimulatethechemicalvapourdeposition(CVD)ofadiamond(100)surface.Themodelconsidersadsorption,etching/desorption,latticeincorporation,andsurfacemig
3、rationalongandacrossthedimerrows.Thereactionprobabilitiesfortheseprocessesarere-evaluatedindetailandtheireffectsuponthepredictedgrowthratesandmorphologyaredescribed.WefindthatforstandardCVDdiamondconditions,etchingofcarbonspeciesfromthegrowingsurfaceisnegligible.Surfacemigrationoccursrapidly,bu
4、tismostlylimitedtoCH2speciesoscillatingrapidlybackandforthbetweentwoadjacentradicalsites.Despitetheaveragenumberofmigrationhopsbeinginthethousands,theaveragesurfacediffusionlengthforasurfacespeciesbeforeiteitheraddstothediamondlatticeorisremovedbacktothegasphaseis<2sites.INTRODUCTIONChemicalvap
5、ourdeposition(CVD)ofdiamondisamaturingtechnologythatisbeginningtofindmanycommercialapplicationsinelectronics,cuttingtools,medicalcoatingsandoptics[1].TheCVDprocessinvolvesthegasphasedecompositionofagasmixturecontainingasmallquantityofahydrocarboninexcesshydrogen[2].AtypicalgasmixtureusesCH4inH2
6、(plussometimesadditionalArorN2),anddependinguponthegrowthconditions,substratepropertiesandgrowthtime,thisproducespolycrystallinefilmswithgrainsizesfrom~5nmtomm.Filmswithgrainsizeslessthan10-20nmareoftencalledultrananocrystallinediamondfilms,UNCD;thosewithgrainsizesafew10sor100sofnmarenanocrysta
7、llinediamondfilms(NCD);thosewithgrainsizesmicronsortensofmicronsaretermedmicrocrystallinediamondfilms(MCD)range;andthosewithgrainsizesapproaching1mmaresinglecrystaldiamond(SCD).However,toobtainadiamondfilmwiththedesiredmorphologyc
