A multifunctional Mg<sub>2</sub>Si monolayer with negative Poisson's ratio and ultrahigh thermoelectric performance at room temperature

The low lattice thermal conductivity and high thermoelectric performance of the Janus Tl2SSe monolayer in the temperature region of 300~700 K are identified based on the thermoelectric properties of the Tl2S2, Tl2SSe, and Tl2Se2 monolayers. The transport coefficients for carrier concentrations and temperatures are obtained by solving the linearized Boltzmann transport equation in a full-band electronic structure. Four scattering mechanisms of acoustic deformation potential, optical deformation potential, polar optical phonon, and ionized impurity scatterings are considered. The ionized impurity scattering is recognized as the most important. The lattice thermal conductivity of the Janus Tl2SSe monolayer is substantially smaller than those of the Tl2SSe, Tl2Se2 monolayers with higher symmetry. Moreover, we find that the Janus structures of the Tl2SSe monolayer increase the dielectronic constants and enhance the polar optical phonon scattering, then reduce the power factor to some extent. Therefore, the lattice thermal conductivity actually couples with the transport coefficient and cannot be individually regulated as is usually assumed. However, the ZT value of the Tl2SSe monolayer can still reach 1.77 at 700 K even if the intrinsic concentration and the bipolar effect are included. Therefore, the Tl2SSe monolayer is expected to be a promising candidate for thermoelectric materials.

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A multifunctional Mg₂Si monolayer with negative Poisson's ratio and ultrahigh thermoelectric performance at room temperature

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References 95 publications

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A multifunctional Mg2Si monolayer with negative Poisson's ratio and ultrahigh thermoelectric performance at room temperature

Abstract: Flexible thermoelectric materials with auxetic effect exhibit robust fracture resistance, rendering them highly promising for applications in wearable thermoelectric devices.

Cited by 3 publications

References 95 publications

Crystal structure prediction and property calculation of copper–oxygen compounds using innovative search software from first principles

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Recent trends and future perspectives of thermoelectric materials and their applications

Tl2XY (X, Y = S, Se) monolayers with low lattice thermal conductivity and high thermoelectric performance by full-band approach with four scattering mechanisms

Contact Info

Product

Resources

About

A multifunctional Mg₂Si monolayer with negative Poisson's ratio and ultrahigh thermoelectric performance at room temperature

Tl₂XY (X, Y = S, Se) monolayers with low lattice thermal conductivity and high thermoelectric performance by full-band approach with four scattering mechanisms