Monolayer PdSe₂: A promising two-dimensional thermoelectric material

Area of Science:

• Materials Science
• Condensed Matter Physics
• Solid State Chemistry

Background:

• Recent experimental synthesis of two-dimensional (2D) semiconducting palladium diselenide (PdSe₂) film.
• Growing interest in 2D materials for advanced electronic and thermoelectric applications.

Purpose of the Study:

• Investigate the electronic and thermal transport properties of monolayer PdSe₂.
• Evaluate the potential of PdSe₂ for thermoelectric devices.

Main Methods:

• Utilized density functional theory (DFT) for electronic structure calculations.
• Employed the semiclassical Boltzmann transport equation for transport property analysis.

Main Results:

• Revealed anisotropic electronic and thermal transport characteristics in monolayer PdSe₂.
• Calculated a low lattice thermal conductivity of approximately 3 Wm^-1 K^-1 at 300K along the x-direction.
• Achieved a dimensionless thermoelectric figure of merit (ZT) of 1.1 for p-type doping along the x-direction at room temperature.

Conclusions:

• Monolayer PdSe₂ demonstrates promising thermoelectric performance.
• The anisotropic nature of its transport properties offers opportunities for tailored device design.