High Thermoelectric Performance in Two-Dimensional Tellurium: An Ab Initio Study

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• Bulk tellurium is a known thermoelectric material.
• Two-dimensional (2D) tellurene has emerged with unique electronic properties.
• Two stable phases of 2D tellurene exist: β-Te and α-Te.
• β-Te shows ultralow lattice thermal conductivity, but α-Te's transport properties are understudied.

Purpose of the Study:

• To investigate the thermoelectric performance of the stable α-Te phase.
• To analyze the phonon properties of monolayer α-Te.
• To evaluate α-Te as a potential thermoelectric material.

Main Methods:

• Utilizing first-principles calculations.
• Employing Boltzmann transport theory.
• Simulating thermoelectric properties and phonon transport.

Main Results:

• Calculated the thermoelectric performance and phonon properties of α-Te.
• Achieved a maximum thermoelectric figure of merit (ZT) of 0.83.
• Identified a reasonable hole concentration for optimal performance.

Conclusions:

• Monolayer α-Te demonstrates significant potential as a thermoelectric material.
• The findings provide crucial insights into the transport properties of α-Te.
• α-Te is a promising candidate for next-generation thermoelectric applications.