TY - JOUR
T1 - Capturing H and H2 by SiHx + (x ≤ 4) ions
T2 - Comparison between Langevin and quantum statistical models
AU - Nguyen, Trong Nghia
AU - Lee, Yun Min
AU - Wu, Jong-Shinn
AU - Lin, Ming-Chang
N1 - Publisher Copyright:
© 2017 The Japan Society of Applied Physics.
PY - 2017/2
Y1 - 2017/2
N2 - H, H2, and SiHx + (x ≤ 4) ions coexist under plasma-enhanced chemical vapor deposition (PECVD) conditions. We have studied the kinetics of their interactions by high-level quantum chemical and statistical theory calculations, and compared the results with classical Langevin values (∼2 × 10-9 cm3 molecule-1 s-1 independent of temperature). The results indicate that, for H capturing by SiHx + (x ≤ 4), both theories agree within a factor of 2-4, whereas for H2 capturing by SiHx + (x ≤ 3), the modern theory gives higher and weakly temperature-dependent values by up to more than one order of magnitude, attributable to reaction path degeneracies and increased entropies of activation. The heats of formation and structural parameters of SiHx + ions (x ≤ 5) in this work agree well with available experimental data. For practical applications, we have provided tables of rate constants for modeling various processes of relevance to the PECVD of a-Si:H films.
AB - H, H2, and SiHx + (x ≤ 4) ions coexist under plasma-enhanced chemical vapor deposition (PECVD) conditions. We have studied the kinetics of their interactions by high-level quantum chemical and statistical theory calculations, and compared the results with classical Langevin values (∼2 × 10-9 cm3 molecule-1 s-1 independent of temperature). The results indicate that, for H capturing by SiHx + (x ≤ 4), both theories agree within a factor of 2-4, whereas for H2 capturing by SiHx + (x ≤ 3), the modern theory gives higher and weakly temperature-dependent values by up to more than one order of magnitude, attributable to reaction path degeneracies and increased entropies of activation. The heats of formation and structural parameters of SiHx + ions (x ≤ 5) in this work agree well with available experimental data. For practical applications, we have provided tables of rate constants for modeling various processes of relevance to the PECVD of a-Si:H films.
UR - http://www.scopus.com/inward/record.url?scp=85011584255&partnerID=8YFLogxK
U2 - 10.7567/JJAP.56.026101
DO - 10.7567/JJAP.56.026101
M3 - Article
AN - SCOPUS:85011584255
SN - 0021-4922
VL - 56
JO - Japanese journal of applied physics
JF - Japanese journal of applied physics
IS - 2
M1 - 026101
ER -