仿真了ch3sicl3裂解生成sic的基元反应,气相与部分活性位都发生了反应并生成了C与Si的块体,但是C与Si不结合生成SiC,想知道是为什么,有没有大神可以帮我解惑。下面是表面反应的机理文件,望大神指出哪里有问题,是什么导致了SiC的沉积速率为零。
ELEMENTS C H SI CL HE
END
SPECIES
CH3SICL3
CH4 CH3 C2H2 C2H4 C2H5 C2H6 CH CH2
SICL3 SICL4 HSICL3
H2 H CL HCL HE
END
SITE/S(SI)/ SDEN/1.41975E-9/
SICL3(S) CL(S) SI(S) HSICL3(S) SICL2(S)
END
SITE/S(C)/ SDEN/0.47325E-9/
CH3(S) C(S) H(S) CH2(S) CH(S)
END
BULK(SIC)
SI(D) /1.7475/
C(D) /0.5825/
SIC(D)/2.81/
END
THERMO
SI(S) 121986 S 0300.00 2000.00 1000.00 1
0.06491200E+02 0.08242380E-02-0.05767737E-05 0.01972410E-08-0.0271376E-12 2
-0.02232410E+06-0.03570530E+02 0.03826670E+02 0.13082960E-01-0.0223409E-03 3
0.01760741E-06-0.05267404E-10-0.02183869E+06 0.08965448E+02 4
C(S) 121986 S 0300.00 2000.00 1000.00 1
0.06491200E+02 0.08242380E-02-0.05767740E-05 0.01972400E-08-0.02713757E-12 2
-0.02232410E+06-0.03570530E+02 0.03826666E+02 0.13082960E-01-0.02234090E-03 3
0.01760741E-06-0.05267404E-10-0.02183869E+06 0.08965448E+02 4
CL(S) 121986CL 1 S 0300.00 2000.00 1000.00 1
0.06491200E+02 0.08242380E-02-0.05767740E-05 0.01972405E-08-0.02713757E-12 2
-0.02232410E+06-0.03570530E+02 0.03826670E+02 0.13082964E-01-0.02234087E-03 3
0.01760741E-06-0.05267404E-10-0.02183869E+06 0.08965448E+02 4
H(S) 121986H 1 S 0300.00 2000.00 1000.00 1
0.06491200E+02 0.08242384E-02-0.05767740E-05 0.01972410E-08-0.02713757E-12 2
-0.02232410E+06-0.03570530E+02 0.03826670E+02 0.13082964E-01-0.02234087E-03 3
0.01760741E-06-0.05267404E-10-0.02183869E+06 0.08965448E+02 4
SICL2(S) 121986SI 1CL 2 S 0300.00 2000.00 1000.00 1
0.06491200E+02 0.08242384E-02-0.05767740E-05 0.01972410E-08-0.02713757E-12 2
-0.02232410E+06-0.03570530E+02 0.03826670E+02 0.13082960E-01-0.02234090E-03 3
0.01760741E-06-0.05267404E-10-0.02183869E+06 0.08965448E+02 4
SICL3(S) 121986SI 1CL 3 S 0300.00 2000.00 1000.00 1
0.09098097E+02 0.14053530E-02-0.09317010E-05 0.02982296E-08-0.03822010E-12 2
-0.04140190E+06-0.14550120E+02 0.04485600E+02 0.02241754E+00-0.03794196E-03 3
0.02973183E-06-0.08861335E-10-0.04055264E+06 0.07198771E+02 4
HSICL3(S) 121986SI 1H 1CL 3 S 0300.00 2000.00 1000.00 1
0.09663121E+02 0.03563370E-01-0.12149110E-05-0.16090090E-10 0.05641710E-12 2
-0.06295557E+06-0.01894780E+03 0.02883770E+02 0.03308240E+00-0.05169240E-03 3
0.03949918E-06-0.11721043E-10-0.06163323E+06 0.13374664E+02 4
CH3(S) 121286C 1H 3 S 0300.00 5000.00 1000.00 1
0.02844050E+02 0.06137970E-01-0.02230345E-04 0.03785160E-08-0.02452160E-12 2
0.16437810E+05 0.05452697E+02 0.02430440E+02 0.11124100E-01-0.01680220E-03 3
0.16218288E-07-0.05864952E-10 0.16423781E+05 0.06789794E+02 4
C(D) 121286C 1 S 0300.00 5000.00 1000.00 1
0.14901660E+01 0.16621260E-02-0.06687200E-05 0.12908796E-09-0.09205334E-13 2
-0.07074020E+04-0.08717790E+02-0.06705660E+01 0.07181500E-01-0.05632921E-04 3
0.02142298E-07-0.04168562E-11-0.07339498E+03 0.02601595E+02 4
SI(D) 90589SI 1 S 0300.00 2500.00 1000.00 1
0.02530280E+02 0.08522430E-02-0.03223470E-05 0.12808210E-09-0.01850850E-12 2
-0.08395200E+04-0.12514780E+02 0.05746418E+01 0.10264860E-01-0.01775350E-03 3
0.14575000E-07-0.04491292E-10-0.04969951E+04-0.03400242E+02 4
SIC(D) 112989SI 1C 1 S 0300.00 4000.00 1000.00 1
0.03548060E+02 0.03636820E-01-0.01734872E-04 0.03912869E-08-0.03337952E-12 2
-0.10188590E+05-0.01967250E+03-0.03551400E+01 0.15998810E-01-0.13933270E-04 3
0.03314914E-07 0.07825957E-11-0.09294352E+05-0.15153885E+00 4
CH(S) 121286C 1H 1 G 0300.00 5000.00 1000.00 1
0.02196220E+02 0.02340380E-01-0.07058201E-05 0.09007580E-09-0.03855040E-13 2
0.07086720E+06 0.09178373E+02 0.03200202E+02 0.02072880E-01-0.05134430E-04 3
0.05733890E-07-0.01955533E-10 0.07045259E+06 0.03331587E+02 4
CH2(S) 31287C 1H 2 G 0300.00 4000.00 1000.00 1
0.03552890E+02 0.02066790E-01-0.01914120E-05-0.11046730E-09 0.02021349E-12 2
0.04984980E+06 0.01686570E+02 0.03971265E+02-0.01699088E-02 0.10253689E-05 3
0.02492550E-07-0.01981266E-10 0.04989367E+06 0.05753207E+00 4
END
REACTIONS JOULES/MOLES MOLES
SICL3 + SI(S) => SICL3(S) 1.00E+25 0.0 305234.00
SICL3(S) => SICL3 + SI(S) 3.0E+6 -0.50 0.0
!CH3 Adsorption
!======================
CH3 + C(S) => CH3(S) 9.00E+13 0.00 92206.00
CH3(S) => CH3 + C(S) 9.0 0.00 0.0
!CL Adsorption
!=======================
CL + SI(S) => CL(S) 4.00E+07 0.00 267955.00
CL(S) => CL + SI(S) 4.00 0.0 0.0
!H Adsorption
!=======================
H + C(S) => H(S) 7.00E+05 0.00 357955.00
H(S) => H + C(S) 7.00E+04 0.00 0.0
!HSICL3 Adsorption
!=======================
HSICL3 + SI(S) => HSICL3(S) 1.122E+24 0.0 359000
HSICL3(S) => HSICL3 + SI(S) 1.0E-05 0.0 0.0
!SICL2 Adsorption
!=======================
SICL2 + SI(S) => SICL2(S) 1.0E+20 0.0 350000.0
SICL2(S) => SICL2 + SI(S) 1.0E+01 0.0 0.0
!C2H2 Adsorption
!=======================
C2H2 + 2C(S) => 2CH(S) 9.00E+25 0.00 180000.00
2CH(S) => C2H2 + 2C(S) 9.0E+10 0.00 10000.0
!C2H4 Adsorption
!=======================
C2H4 + 2C(S) => 2CH2(S) 7.00E+22 0.00 110000.0
2CH2(S) => C2H4 + 2C(S) 9.0E+07 0.00 2000.0
!C2H6 Adsorption
!=======================
C2H6 + 2C(S) => 2CH3(S) 9.00E13 0.00 112206
2CH3(S) => C2H6 + 2C(S) 9.0 0.00 0.0
!SIC formation
!=======================
SICL3(S) + 3H => SI(S) + 3HCL + SI(D) 2.00E+33 0.00 301451.00
HSICL3(S) + 2H => SI(S) + 3HCL + SI(D) 2.00E+25 1.0 301451.00
SICL2(S) + 2H <=> SI(S) + 2HCL + SI(D) 2.00E+23 1.0 331451.00
CH3(S) + 3H => C(S) + 3H2 + C(D) 3.20E+30 0.00 301451.00
CH(S) + H => C(S) + H2 + C(D) 3.20E+20 0.00 301451.00
CH2(S) + 2H => C(S) + 2H2 + C(D) 3.20E+25 0.00 301451.00
SI(D) + C(D) => SIC(D) 1.50E+06 0.00 301451.00
END