Evaluation of vapor pressure of MoO2Cl2 and its initial chemical reaction on a SiO2 surface by ab initio thermodynamics

The vapor pressure of MoO2Cl2 and its initial chemical reaction on a SiO2 surface were evaluated and analyzed using ab initio thermodynamics. The vapor pressure of MoO2Cl2 was calculated using the Gibbs free energy, while considering the zero-point energy, temperature-dependent enthalpy change, and...

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Bibliographic Details
Published in:Current applied physics 2024-05, Vol.61, p.115-120
Main Authors: Kim, Hyun-Kyu, Lee, Na-Young, Kim, Yeong-Cheol
Format: Article
Language:English
Subjects:
ab initio thermodynamics
Atomic layer deposition
MoO2Cl2
SiO2
Surface reaction
Vapor pressure
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Summary:The vapor pressure of MoO2Cl2 and its initial chemical reaction on a SiO2 surface were evaluated and analyzed using ab initio thermodynamics. The vapor pressure of MoO2Cl2 was calculated using the Gibbs free energy, while considering the zero-point energy, temperature-dependent enthalpy change, and entropy. The initial surface reaction was also studied as functions of temperature and partial pressure. The calculated sublimation temperature of MoO2Cl2 was 410 K, and its vapor pressure at 350 K was 8.2 torr. The partial pressure calculated for MoO2Cl2 agreed reasonably well with the experimentally measured value. The surface reaction energy barrier between MoO2Cl2 and SiO2 was 0.8 eV. [Display omitted] •Calculated MoO2Cl2 vapor pressure is in good agreement with experimental data.•Gibbs energy analysis reveals reaction feasibility under varied conditions.•Entropy changes lead to an increase in physisorption Gibbs free energy for MoO2Cl2.•Desorption of HCl is favored due to entropy increase, enhancing reactions.•DFT energy evaluation for activation energy is still accurate and cost-effective.
ISSN:1567-1739
1878-1675
DOI:10.1016/j.cap.2024.02.016