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Few-layer palladium sulfo-selenide (PdSSe) exhibits tunable electronic and optical properties. Increasing layer count enhances conductivity and light absorption, suggesting applications in solar energy and catalysis.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Two-dimensional (2D) layered palladium dichalcogenides (PdX2, X=S, Se) are of interest for their tunable electronic properties.
  • Palladium sulfo-selenide (PdSSe), a sister material to PdX2, shows promise for technological applications.

Purpose of the Study:

  • Investigate the layer-dependent geometry, electronic structure, and optical properties of PdSSe.
  • Explore the potential of PdSSe for thermoelectric conversion, solar harvesting, and photocatalysis.

Main Methods:

  • Utilized first-principles calculations to study PdSSe.
  • Analyzed the impact of layer number on lattice structure, band gap, band edge dispersion, and optical absorption.

Main Results:

  • Lattice shrinkage is suppressed with increasing layers in PdSSe.
  • Band gap narrows from 2.30 eV (monolayer) to 0.83 eV (multilayer) due to interlayer coupling.
  • Optical absorption in the visible light region increases from ~10% to ~30% with more layers.
  • Multilayer PdSSe exhibits enhanced valley convergence, conductivity, and suitable band edge positions for photocatalytic water splitting.

Conclusions:

  • Few-layer PdSSe demonstrates layer-dependent electronic and optical properties.
  • Enhanced conductivity and optical absorption in few-layer PdSSe highlight its potential for energy applications.
  • PdSSe is a promising material for thermoelectric conversion, solar energy harvesting, and photocatalysis.