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Diverse Polymorphism in Ruddlesden-Popper Chalcogenides.

Prakriti Kayastha1, Erik Fransson2, Paul Erhart2

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Summary

We used machine learning to simulate Ruddlesden-Popper (RP) chalcogenides, discovering new structures and phase transitions. This work unlocks new strategies for tuning properties in these advanced layered semiconductors.

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Area of Science:

  • Materials Science
  • Solid State Chemistry
  • Computational Materials Science

Background:

  • Ruddlesden-Popper (RP) chalcogenides are layered semiconductors with tunable properties and stability.
  • While RP oxides are well-studied, RP chalcogenides' structural behavior is poorly understood.
  • Exploiting structural diversity in RP chalcogenides could lead to advanced functionalities.

Purpose of the Study:

  • To investigate the structural behavior of the homologous RP series Ba_{n+1}Zr_{n}S_{3n+1}.
  • To develop a predictive model for understanding phase transitions and structural properties.
  • To identify new polymorphs and their characteristics in RP chalcogenides.

Main Methods:

  • Development of a high-accuracy machine-learned interatomic potential.
  • Large-scale molecular dynamics simulations of Ba_{n+1}Zr_{n}S_{3n+1} series.
  • Validation of simulation results against experimental data.

Main Results:

  • Identification of new polymorphs for various n values in the Ba_{n+1}Zr_{n}S_{3n+1} series.
  • Prediction of phase transition temperatures for the identified polymorphs.
  • Observation of in-plane negative thermal expansion in the n=1 phase.
  • Discovery of unusual ascending symmetry breaking in n=1 and n=3 phases.
  • Observation of novel layer-dependent tilt patterns in phases with n≥3.
  • Correlation of observed behaviors with the interplay of ZrS_{6} octahedral rotations and BaS rumpling.

Conclusions:

  • The study reveals unprecedented structural behaviors in RP chalcogenides.
  • The findings suggest new avenues for tuning properties and realizing advanced functionalities.
  • Machine learning potentials are effective for exploring complex materials systems like RP chalcogenides.