Excellent Room-Temperature Thermoelectricity of 2D GeP3: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity

Although some atomically thin 2D semiconductors have been found to possess good thermoelectric performance due to the quantum confinement effect, most of their behaviors occur at a higher temperature. Searching for promising thermoelectric materials at room temperature is meaningful and challenging....

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2021-10, Vol.26 (21), p.6376
Main Authors: Wang, Cong, Xu, Zhiyuan, Xu, Ke, Gao, Guoying
Format: Article
Language:English
Subjects:
Acoustics
Anharmonicity
Approximation
Arsenic
Boltzmann transport
Carrier density
Carrier mobility
Digital music
Dispersion
Electronics industry
Figure of merit
First principles
GeP3 monolayer
Graphene
Group velocity
Heat conductivity
Heat transfer
lattice thermal conductivity
Monolayers
Phonons
Power factor
Quantum confinement
Room temperature
Thermal conductivity
Thermoelectric materials
thermoelectricity
Transport theory
Valence band
Vibrations
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Summary:Although some atomically thin 2D semiconductors have been found to possess good thermoelectric performance due to the quantum confinement effect, most of their behaviors occur at a higher temperature. Searching for promising thermoelectric materials at room temperature is meaningful and challenging. Inspired by the finding of moderate band gap and high carrier mobility in monolayer GeP3, we investigated the thermoelectric properties by using semi-classical Boltzmann transport theory and first-principles calculations. The results show that the room-temperature lattice thermal conductivity of monolayer GeP3 is only 0.43 Wm−1K−1 because of the low group velocity and the strong anharmonic phonon scattering resulting from the disordered phonon vibrations with out-of-plane and in-plane directions. Simultaneously, the Mexican-hat-shaped dispersion and the orbital degeneracy of the valence bands result in a large p-type power factor. Combining this superior power factor with the ultralow lattice thermal conductivity, a high p-type thermoelectric figure of merit of 3.33 is achieved with a moderate carrier concentration at 300 K. The present work highlights the potential applications of 2D GeP3 as an excellent room-temperature thermoelectric material.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules26216376