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A universal chemical potential for sulfur vapours
Adam J Jackson1, Davide Tiana1, Aron Walsh1,2
1Centre for Sustainable Chemical Technologies , Dept. of Chemistry , University of Bath , Claverton Down , Bath BA2 7AY , UK .
Chemical Science
|June 14, 2018
Summary
Sulfur vapors contain various Sn species. This study proposes a universal chemical potential function for sulfur, crucial for modeling sulfurization processes and semiconductor formation.
Area of Science:
- Chemistry
- Materials Science
- Thermodynamics
Background:
- Sulfur exhibits unique catenation, forming diverse Sn species in the gas phase.
- The composition of sulfur vapors has been debated for over a century due to complex allotropes.
- Unlike O2 or N2, a definitive thermodynamic potential for sulfur is lacking.
Purpose of the Study:
- To develop a comprehensive thermodynamic model for gas-phase sulfur allotropes.
- To establish a universal chemical potential function for sulfur (μS(T,P)).
- To investigate the pressure-dependent transition between S2 and S8 dominant species.
Main Methods:
- First-principles global structure search for low-energy S2 to S8 clusters.
- Development of a thermodynamic model for mixed-allotrope sulfur systems.
- Calculation of Gibbs free energy for gas-phase sulfur on an atomic basis.
Main Results:
- Identified a pressure-dependent transition from S2-rich to S8-rich vapor composition.
- Calculated the Gibbs free energy for various sulfur allotropes.
- Proposed a universal chemical potential function for sulfur.
Conclusions:
- The proposed chemical potential function (μS(T,P)) is essential for accurate sulfur vapor modeling.
- This function has broad applications in sulfurization processes.
- It is particularly useful for the formation and annealing of metal chalcogenide semiconductors.
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