Two-dimensional penta-like PdPSe with a puckered pentagonal structure: a first-principles study

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Low-symmetry materials with intrinsic anisotropy are of significant interest.
• Penta-PdPSe (Pd4P4Se4) has been successfully synthesized, exhibiting in-plane anisotropy.

Purpose of the Study:

• To investigate the structural, mechanical, electronic, optical, and thermoelectric properties of penta-PdPSe nanosheets.
• To explore the potential applications of penta-PdPSe in various fields.

Main Methods:

• Density functional theory (DFT) calculations.
• Phonon dispersion and molecular dynamics simulations.
• Cohesive energy calculations and band alignment analysis.

Main Results:

• Penta-PdPSe nanosheets are structurally stable and exhibit brittle mechanical properties.
• The material is a semiconductor with an indirect bandgap of 1.40 eV (PBE) or 2.07 eV (HSE06).
• PdPSe demonstrates significant light absorption across the visible to ultraviolet spectrum and shows promise for water splitting and thermoelectric applications due to a high power factor at room temperature.

Conclusions:

• Penta-PdPSe nanosheets possess unique properties making them suitable for optoelectronic devices.
• The material is a promising candidate for photocatalytic water splitting.
• PdPSe is a potential material for thermoelectric energy conversion.