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Octahedral Tilt-Driven Phase Transitions in BaZrS 3 Chalcogenide Perovskite

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Název: Octahedral Tilt-Driven Phase Transitions in BaZrS 3 Chalcogenide Perovskite
Autoři: Kayastha, Prakriti, Fransson, Erik, 1990, Erhart, Paul, 1978, Whalley, Lucy
Zdroj: Journal of Physical Chemistry Letters. 16:2064-2071
Témata: Phase transitions, Chemical structure, Perovskites, Particulate matter, Diffraction
Popis: Chalcogenide perovskites are lead-free materials for potential photovoltaic or thermoelectric applications. BaZrS3 is the most-studied member of this family due to its superior thermal and chemical stability, desirable optoelectronic properties, and low thermal conductivity. Phase transitions in BaZrS3 remain underexplored in the literature, as most experimental characterizations of this material have been performed at ambient conditions where the orthorhombic Pnma phase is reported to be stable. In this work, we study the dynamics of BaZrS3 across a range of temperatures and pressures using an accurate machine learning interatomic potential trained with data from hybrid density functional theory calculations. At 0 Pa, we find a first-order phase transition from the orthorhombic to tetragonal I4/mcm phase at 610 K, and a second-order transition from the tetragonal to the cubic Pm3̅m phase at 880 K. The tetragonal phase is stable over a larger temperature range at higher pressures. To confirm the validity of our model we compare our results with a range of published experimental data and report a prediction for the X-ray diffraction pattern as a function of temperature.
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Přístupová URL adresa: https://research.chalmers.se/publication/545282
https://research.chalmers.se/publication/545282/file/545282_Fulltext.pdf
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  Data: Octahedral Tilt-Driven Phase Transitions in BaZrS 3 Chalcogenide Perovskite
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Kayastha%2C+Prakriti%22">Kayastha, Prakriti</searchLink><br /><searchLink fieldCode="AR" term="%22Fransson%2C+Erik%22">Fransson, Erik</searchLink>, 1990<br /><searchLink fieldCode="AR" term="%22Erhart%2C+Paul%22">Erhart, Paul</searchLink>, 1978<br /><searchLink fieldCode="AR" term="%22Whalley%2C+Lucy%22">Whalley, Lucy</searchLink>
– Name: TitleSource
  Label: Source
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  Data: <i>Journal of Physical Chemistry Letters</i>. 16:2064-2071
– Name: Subject
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  Data: <searchLink fieldCode="DE" term="%22Phase+transitions%22">Phase transitions</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+structure%22">Chemical structure</searchLink><br /><searchLink fieldCode="DE" term="%22Perovskites%22">Perovskites</searchLink><br /><searchLink fieldCode="DE" term="%22Particulate+matter%22">Particulate matter</searchLink><br /><searchLink fieldCode="DE" term="%22Diffraction%22">Diffraction</searchLink>
– Name: Abstract
  Label: Description
  Group: Ab
  Data: Chalcogenide perovskites are lead-free materials for potential photovoltaic or thermoelectric applications. BaZrS3 is the most-studied member of this family due to its superior thermal and chemical stability, desirable optoelectronic properties, and low thermal conductivity. Phase transitions in BaZrS3 remain underexplored in the literature, as most experimental characterizations of this material have been performed at ambient conditions where the orthorhombic Pnma phase is reported to be stable. In this work, we study the dynamics of BaZrS3 across a range of temperatures and pressures using an accurate machine learning interatomic potential trained with data from hybrid density functional theory calculations. At 0 Pa, we find a first-order phase transition from the orthorhombic to tetragonal I4/mcm phase at 610 K, and a second-order transition from the tetragonal to the cubic Pm3̅m phase at 880 K. The tetragonal phase is stable over a larger temperature range at higher pressures. To confirm the validity of our model we compare our results with a range of published experimental data and report a prediction for the X-ray diffraction pattern as a function of temperature.
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      – Type: doi
        Value: 10.1021/acs.jpclett.4c03517
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      – Text: English
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        StartPage: 2064
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      – SubjectFull: Phase transitions
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      – SubjectFull: Chemical structure
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      – SubjectFull: Perovskites
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      – SubjectFull: Particulate matter
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      – SubjectFull: Diffraction
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      – TitleFull: Octahedral Tilt-Driven Phase Transitions in BaZrS 3 Chalcogenide Perovskite
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              Y: 2025
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