Theoretical Study of the Gas-Phase Reaction of Hexachlorodisilane by Thermodynamic Analysis and Kinetics Calculation

Tomoya Nagahashi

doi:https://doi.org/10.7567/SSDM.2023.M-7-01

1:30 PM - 1:45 PM

[M-7-01] Theoretical Study of the Gas-Phase Reaction of Hexachlorodisilane by Thermodynamic Analysis and Kinetics Calculation

^○Tomoya Nagahashi^1,2, Hajime Karasawa², Ryota Horiike², Kenji Shiraishi^1,3 (1. Nagoya Univ. (Japan), 2. KOKUSAI ELECTRIC (Japan), 3. IMaSS (Japan))

https://doi.org/10.7567/SSDM.2023.M-7-01

We investigated the gas-phase reaction of hexachlorodisilane (Si₂Cl₆) by theoretical approach. Thermodynamic analysis based on first-principles calculations clarified that Si₂Cl₆decomposes almost completely to SiCl₄ and SiCl₂ in the range of 600-1100 °C in equilibrium condition. The kinetics calculation of transition-state theory revealed that Si₂Cl₆ decomposes 99% in 0.024 s at 700 °C by the reaction of Si₂Cl₆ → SiCl₄ + SiCl₂. These results will be informative to determine the process conditions for chemical vapor deposition (CVD) using Si₂Cl₆ gas.

2023 International Conference on Solid State Devices and Materials

[M-7-01] Theoretical Study of the Gas-Phase Reaction of Hexachlorodisilane by Thermodynamic Analysis and Kinetics Calculation