The potential thermoelectric material Tl₃XSe₄ (X = V, Ta, Nb): a first-principles study

Area of Science:

• Materials Science
• Condensed Matter Physics
• Solid State Chemistry

Background:

• The search for materials with a high thermoelectric figure of merit (ZT) is crucial for efficient energy harvesting and conversion.
• Thermoelectric materials can convert waste heat into electricity, contributing to sustainable energy solutions.

Purpose of the Study:

• To investigate the thermoelectric characteristics of Tl3XSe4 (X = V, Nb, or Ta) using first-principles calculations.
• To evaluate the potential of Tl3XSe4 as a high-performance thermoelectric material.

Main Methods:

• First-principles calculations were employed to determine thermoelectric properties.
• The Boltzmann transport equation was solved to analyze phonon thermal transport and calculate thermal conductivity.
• The relaxation time approximation theory was used to obtain thermoelectric properties.

Main Results:

• Tl3XSe4 materials exhibit a high Seebeck coefficient and high electrical conductivity.
• These materials demonstrate a high power factor (PF) due to favorable electronic transport.
• Low thermal conductivity, attributed to both phonons and electrons, was observed.
• Calculated ZT values indicate excellent thermoelectric performance.

Conclusions:

• Tl3XSe4 compounds show significant potential as high-performance thermoelectric materials.
• The study highlights the thermoelectric transport characteristics of Tl3XSe4 for energy applications.
• Further exploration of Tl3XSe4 in thermoelectricity and energy fields is warranted.