·148 北京科技大学学报 2002年第2期 9 Goodwin D G.Simulations of High-rate Diamond Syn- Effects During the Chemical Vapor Deposition of(100) thesis:Methyl as Growth Species [J].Appl Phys Lett, Diamond [J].J Chem Phys,1999,111(9):4291 1991,59:277 17 Okkerse M,De Croon MHJ M,Kleijn C R,Marin G B, 10 Harris S J.Gas-phase Kinetics During Diamond Growth: Okkerse M.A Surface and a Gas-phase Mechanism for CH,As-growth Species [J].J Appl Phys,1989,65(8):3044 the Description of Growth on the Diamond (100)Surface 11 Dandy DS,Coltrin M E.Analysis of Diamond Growth in in an Oxy-acetylene Torch Reactor [J].J Appl Phys, Subatmospheric dc Plasma-gun Reactors [J].J Appl Phys, 1998,8411):6387 1993,74(9:5803 18 Grujicic M,Lai S G.Atomstic Simulation of Chemical Va- 12 Hsu W L.Mole Fractions of H,CH,and Other Species por Deposition of(111)-oriented Diamond Film Using a during Filament-assisted Diamond Growth [J].Appl Phsy Kinetic Monte Carlo Method [J].Joural of Materials Sci- Lett,1991,59(12):1427 ence,1999,34:7 13 Frenklach Michael,Monte Carlo Simulation of Diamond 19张禹，刘国权，秦湘阁，安希忠2000年材料科学与工 Growth by Methyl and Acetylene [J].J Chem Phys, 程新进展M.北京：冶金工业出版社，2000.1450 1992,97(8):5794 20张禹，化学气相沉积金刚石膜生长过程的计算机仿 14 Battaile CC,Srolovitz D J,Butler J E.Molecular View of 真及可视化D[博士学位论文]，北京：北京科技大学， Diamond CVD Growth [J].Journal of Electronic Mater- 2001 ials,1997,26(9):815 21 Celli F G,Pehrsson P E,Wang H T,Butler J E.Infrared 15 Battaile CC,Srolovitz D J,Butler J E.A Kinetic Monte Detection of Gaseous Species during the Filament-assi- Carlo Method for the Atomic-scale Simulation of Chemi sted Growth of Diamond [J].Appl Phys Lett,1988,52 cal Vapor Deposition:Application to Diamond [J].J Appl (24):2043 Phys,1997,82(12):6293 22秦湘阁，刘国权.多晶体晶粒尺度三维组织建模及可 16 Battaile CC,Srolovitz D J,Oleinik II,Harris S J.Etching 视化[)北京科技大学学报，2001,23(6)：519 Atomic Scale Simulation of f100}Oriented CVD Diamond Film Grown AN Xizhong", ZHANG Y,LIU Guoquan,OIN Xiangge, WANG Fuzhong",LIU Shengxin 1)Materials Science and Engineering School,UST Beijing,Beijing 100083,China. 2)Applied Science School,UST Beijing.Beijing 100083,China. ABSTRACT The growth of f100)oriented CVD diamond film under three different chemical models (In- cluding Harris model,F-B model and model proposed in this paper,respectively)is simulated in atomic scale by using KMC method.The results show that:(1)the growth mechanism from CH,is suitable for the growth of (100)oriented CVD diamond film;(2)the deposition rate under model containing double-carbon radicals is lower than that under model containing one-carbon radicals for {100)oriented diamond film;(3)the acqui- sition of diamond film with low surface roughness under relatively high deposition rate is feasible;(4)the simulation results for Harris'model are in well agreement with those predicted by Harris and experiment re- sults. KEY WORDS diamond film;kinetic Monte Carlo;chemical vapor deposition;atomic scale simulation;sur- face reaction model. 148 - 北 京 科 技 大 学 学 报 20 0 2 年 第 2 期 9 Go o dw i n D G . 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A PP I P妙 5 L et, 19 8 8 , 52 ( 2 4 ) : 2 0 4 3 2 秦湘 阁 ,刘 国权 . 多 晶体晶粒尺 度三 维组 织建模及可 视化 [ J ] . 北 京科技 大学 学报 , 2 00 1 , 23 ( 6 ) : 5 19 A t o m i e S e a l e S i mu l at i o n o f 王10 0 } O r i e n t e d C V D D i am o n d F ilm G r o桃 AN X iz h o 馆 l) , 乙阮咬刃G 厅), IL U G u o叮u an , , , C脚 刀 口卿葵粥 环月刃G 月瀚h口 gn l), IL U hs e n g x ’in , l ) M a t e r iia s S e i e n e e an d nE g ien ier gn S e h o o l , U S T B e ij ing , B e ij in g 10 0 0 83 , C h in a . 2 ) A P li e d S e i cen e S e h o o l , U S T B e ij i n g , B e ij in g 10 0 8 3 , C h i n 氏 A B S T R A C T hT e gr o 节八h o f { 10 0 } o ir ent e d C V D id axn o nd if lnI un d e r htr e e d i fe er in e he m i c a l m o de l s (hi - e l u id n g H ar i s m o d e l , F 一 B m o d e l an d m o d e l Pr o Po s e d i n ht i s P aP 饥 r e sP e e t i v e ly ) 1 5 s im u l aet d in at o m i e s e a l e 妙 u s i n g K M 叮m e ht o d · hT e er s u it s s h o w ht at : ( l ) het g o iw h m e e h an i s m fr o m C H , 1 5 s u it a b l e for ht e g r o iw h o f { 10 0 } o ir e n t e d C V D d i am o dn if lm : ( 2 )也e de P o s it i o n r at e un de r m o ds l e o n t a l n ign do ub l e 一 e a br on ar d i e a l s 1 5 l ow er t h an ht a t un d e r m o d e l e o n t a i n i n g o en 一 e abr o n ar d i e a l s fo r { 1 0 0 } iOr ent e d id am o n d if lm ; ( 3 )het a e iqu - s it i o n o f id am on d if lm w iht l o w sur fac e or u g h n e s s un ds r r e l at i v e ly h ihg de P o s it i o n r a t e 1 5 fe a s ib l e : (4 ) ht e s im u l at i o n er s ul t s fo r H ar i s , m o de l aer in w e ll a g r e e m e n t w iht ht o s e P r e d i e et d by H ar i s an d e xP e r而e nt r e - s u lt s . K E Y W O R D S d i am o n d if lm : ik n e t i c M o n t e C alr o : e he m i e a l v a P o r de P o s it i o n : a t o m i e s c al e s i mu lat ion ; sur - fa e e er ac t i o n m o d e l