Molecular-Dynamics Simulations of Hydrogenated Amorphous Silicon thin-Film Growth
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defect ratios, hydrogen contents, and film growth rates as a function of different incident radical energies to understand the effect of the radical energization on the properties. The following matters are discussed in this paper; (i) new Tersoff-type interatomic potential expression, (ii) aSi:H thin-film growth model, (iii) a relation between SiH 3 radical migrations and defect ratios (iv) an evaluation of hydrogen content and film growth rate. THEORETICAL METHODS Interatomic Potential In this work, a many-body Tersoff-type interatomic potential expression [6], two-body term implicitly including three-body term, has been improved to describe Si-H interactions. A total energy U as a function of atomic coordinates is given as the following. U =7 i [ia ij Vr(rij)- bij Va (rij (1) i
exp ( - Aij
Vr (rij )Aij
aij =ij
J >j
i -1/2ni
En
(1+,n ij =i k
), Va (rij )=Bij exp (-ij
T
1j
nn (I + fl7'mij
4i =
.fc (r ik )'ikg(Oi/)
k .,j .i fcri)
gOiqg
-m /2ni
(2) (3) (4)
k ) exp [0rik (rij -r&
(rk(i
(5)
2
2
gO.)ld? _.q
rij)
[+d•Ci (i -oCOSijk 2d+(hi cQ )2 ]
(6)
1, r ij < Rj
fSij
1
+1
r(rij - Rij ) 1,
ij
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