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Updated: May 7, 2025
12:02
Determination of Thermodynamic Properties of Alkaline Earth-liquid Metal Alloys Using the Electromotive Force Technique
Published on: November 3, 2017
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A First-Principles Thermodynamic Model for the Ba-Zr-S System in Equilibrium with Sulfur Vapor
Prakriti Kayastha1, Giulia Longo1, Lucy D Whalley1
1Department of Mathematics, Physics and Electrical Engineering, Northumbria University, Newcastle-upon-Tyne NE1 8QH, United Kingdom.
ACS Applied Energy Materials
|December 30, 2024
Summary
Barium Zirconium Sulfide (BaZrS3) is a promising optoelectronic material. This study models its synthesis, identifying conditions for stable thin-film formation at 500°C and pressures above 3 × 10^5 Pa.
Area of Science:
- Materials Science
- Solid-State Chemistry
- Computational Materials Science
Background:
- Chalcogenide perovskite BaZrS3 shows potential for optoelectronics due to its visible light absorption, chemical stability, and earth-abundant composition.
- Synthesizing BaZrS3 thin-films for device applications presents significant challenges.
Purpose of the Study:
- To investigate the thermodynamic stability of BaZrS3 and related compounds within the Ba-Zr-S system.
- To predict synthesis conditions for BaZrS3 thin-films using computational modeling.
Main Methods:
- Density functional theory (DFT) and lattice dynamics were employed to calculate vibrational properties.
- A thermodynamic model was developed to assess material stability under varying temperatures and sulfur partial pressures.
- The influence of sulfur allotropes on reaction thermodynamics was analyzed.
Main Results:
- Thermodynamic stability is highly sensitive to sulfur allotropes and their mixing.
- BaS3 is stable at temperatures around 500°C and pressures above 3 × 10^5 Pa.
- BaZrS3 remains stable against decomposition into sulfur-rich binaries up to 1 × 10^7 Pa.
Conclusions:
- The study provides crucial insights into the chemical behavior of BaZrS3.
- Identified synthesis conditions pave the way for experimental fabrication of BaZrS3 thin-films.
- This research supports the development of novel optoelectronic devices using earth-abundant materials.
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