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High thermoelectric performance induced by quasi-one-dimensional structure in X(Cs & Rb)₂PtTe₂.

Ziyi Pan¹, Weiyu Zhou¹, Qinheng Li¹

¹College of Physics Science and Technology, Yangzhou University, Jiangsu 225009, China. yangjp@yzu.edu.cn.

Physical Chemistry Chemical Physics : PCCP

|April 8, 2026

Summary

New thermoelectric materials, Cs2PtTe2 and Rb2PtTe2, demonstrate excellent heat-to-electricity conversion. These materials exhibit ultralow thermal conductivity and high power factors, showing significant commercial potential for sustainable energy applications.

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Area of Science:

Materials Science
Condensed Matter Physics
Sustainable Energy

Background:

Thermoelectric (TE) materials are vital for converting waste heat into electrical energy, aligning with green energy initiatives.
Quasi-one-dimensional materials offer unique properties for enhanced TE performance.

Purpose of the Study:

To investigate the thermoelectric properties of X(Cs & Rb)2PtTe2 materials.
To explore their potential for efficient heat-to-electricity conversion.

Main Methods:

First-principles calculations
Anharmonic lattice dynamics
Self-consistent phonon theory
Boltzmann transport equation

Main Results:

Achieved ultralow lattice thermal conductivity (κL) at 300 K (0.14 W m⁻¹ K⁻¹ for Cs2PtTe2, 0.12 W m⁻¹ K⁻¹ for Rb2PtTe2) due to confinement effects and anharmonicity.
Observed "pudding-mold type" band structures, leading to high Seebeck coefficients and power factors.
Reported high thermoelectric figure of merit (ZT) values: 1.12 (Cs2PtTe2) and 1.68 (Rb2PtTe2) at 300 K, and 4.13 (Cs2PtTe2) and 5.52 (Rb2PtTe2) at 800 K for n-type doping.

Conclusions:

X(Cs & Rb)2PtTe2 materials exhibit superior thermoelectric performance compared to traditional materials.
These materials hold substantial commercial potential for TE devices and energy conversion applications.