A theoretical prediction of thermoelectrical properties for novel two-dimensional monolayer ZrSn<sub>2</sub>N<sub>4</sub>

Feng, Shan; Qi, Hangbo; Hu, Wenguang; Zu, Xiaotao; Xiao, Haiyan

doi:10.1039/d4ta00532e

J. Mater. Chem. A

2024

DOI: 10.1039/d4ta00532e

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A theoretical prediction of thermoelectrical properties for novel two-dimensional monolayer ZrSn₂N₄

Shan Feng,

Hangbo Qi,

Wenguang Hu

et al.

Abstract: Nowadays, there has been significant interest in two-dimensional (2D) materials for thermoelectrical (TE) application due to their intrinsic high electrical conductivity and weak phonon transport ability. Since a series of...

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Novel Janus 2H-Tl₂SSe Monolayer with Ultralow Lattice Thermal Conductivity and Outstanding Thermoelectric Performance

Yang,

Wan,

et al. 2024

J. Phys. Chem. C

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Understanding the lattice dynamics from the perspective of chemical bonds and phonon transport is essential for finding and designing high-efficiency thermoelectric (TE) materials and achieving applications. In this work, we have constructed a novel two-dimensional (2D) Janus 2H-Tl 2 SSe from a 2D 2H-TlS monolayer for the first time. The intrinsic low lattice thermal conductivity of the Janus 2H-Tl 2 SSe monolayer is attributed to the coexistence of weak chemical bonding and strong phonon anharmonicity, combining first-principles calculations and Boltzmann transport theory. The crystal orbital Hamilton population (COHP) analysis reveals that the weak Tl−S and Tl−Se chemical bonding, stemming from the filled antibonding orbitals, results in a low average phonon group velocity (v g ) and acousto−optic coupling. Through further investigating the scattering rates of various scattering channels, we have demonstrated that acousto−optic coupling plays a crucial role in providing important scattering channels for three-phonon scattering. Furthermore, the Janus structure of the 2H-Tl 2 SSe monolayer breaks the original symmetry, resulting in additional anharmonicity. The low v g and strong phonon scattering enable the Tl 2 SSe monolayer to exhibit a low roomtemperature lattice thermal conductivity (κ L ) of 1.88 W mK −1 . With the further inclusion of electron−phonon (el−ph) scattering, our research reveals that the Tl 2 SSe monolayer presents a high ZT of 2.31 at 700 K, attributed to its low κ L and excellent electronic transport performance for n-type doping. Our work demonstrates that Janus Tl 2 SSe monolayer has been identified as a novel thermoelectric material for promising medium-temperature applications.

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Novel Janus 2H-Tl₂SSe Monolayer with Ultralow Lattice Thermal Conductivity and Outstanding Thermoelectric Performance

Yang,

Wan,

et al. 2024

J. Phys. Chem. C

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show abstract

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A theoretical prediction of thermoelectrical properties for novel two-dimensional monolayer ZrSn₂N₄

Abstract: Nowadays, there has been significant interest in two-dimensional (2D) materials for thermoelectrical (TE) application due to their intrinsic high electrical conductivity and weak phonon transport ability. Since a series of...

Cited by 1 publication

References 116 publications

Novel Janus 2H-Tl₂SSe Monolayer with Ultralow Lattice Thermal Conductivity and Outstanding Thermoelectric Performance

Novel Janus 2H-Tl₂SSe Monolayer with Ultralow Lattice Thermal Conductivity and Outstanding Thermoelectric Performance

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A theoretical prediction of thermoelectrical properties for novel two-dimensional monolayer ZrSn2N4

Abstract: Nowadays, there has been significant interest in two-dimensional (2D) materials for thermoelectrical (TE) application due to their intrinsic high electrical conductivity and weak phonon transport ability. Since a series of...

Cited by 1 publication

References 116 publications

Novel Janus 2H-Tl2SSe Monolayer with Ultralow Lattice Thermal Conductivity and Outstanding Thermoelectric Performance

Novel Janus 2H-Tl2SSe Monolayer with Ultralow Lattice Thermal Conductivity and Outstanding Thermoelectric Performance

Contact Info

Product

Resources

About

A theoretical prediction of thermoelectrical properties for novel two-dimensional monolayer ZrSn₂N₄

Novel Janus 2H-Tl₂SSe Monolayer with Ultralow Lattice Thermal Conductivity and Outstanding Thermoelectric Performance

Novel Janus 2H-Tl₂SSe Monolayer with Ultralow Lattice Thermal Conductivity and Outstanding Thermoelectric Performance