Two-Dimensional Tellurene as Excellent Thermoelectric Material

Sitansh Sharma; Nirpendra Singh; Udo Schwingenschlögl

doi:10.1021/acsaem.8b00032

Two-Dimensional Tellurene as Excellent Thermoelectric Material

Sitansh Sharma, Nirpendra Singh, Udo Schwingenschlögl

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Abstract

We study the thermoelectric properties of two-dimensional tellurene by first-principles calculations and semiclassical Boltzmann transport theory. The HSE06 hybrid functional results in a moderate direct band gap of 1.48 eV at the Γ point. A high room temperature Seebeck coefficient (Sxx = 0.38 mV/K, Syy = 0.36 mV/K) is combined with anisotropic lattice thermal conductivity (κxxl = 0.43 W/m K, κyyl = 1.29 W/m K). Phonon band structures demonstrate a key role of optical phonons in the record low thermal conductivity that leads to excellent thermoelectric performance of tellurene. At room temperature and moderate hole doping of 1.2 × 10–11 cm–2, for example, a figure of merit of ZTxx = 0.8 is achieved.

Original language	English (US)
Pages (from-to)	1950-1954
Number of pages	5
Journal	ACS Applied Energy Materials
Volume	1
Issue number	5
DOIs	https://doi.org/10.1021/acsaem.8b00032
State	Published - Apr 20 2018

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.

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10.1021/acsaem.8b00032

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title = "Two-Dimensional Tellurene as Excellent Thermoelectric Material",

abstract = "We study the thermoelectric properties of two-dimensional tellurene by first-principles calculations and semiclassical Boltzmann transport theory. The HSE06 hybrid functional results in a moderate direct band gap of 1.48 eV at the Γ point. A high room temperature Seebeck coefficient (Sxx = 0.38 mV/K, Syy = 0.36 mV/K) is combined with anisotropic lattice thermal conductivity (κxxl = 0.43 W/m K, κyyl = 1.29 W/m K). Phonon band structures demonstrate a key role of optical phonons in the record low thermal conductivity that leads to excellent thermoelectric performance of tellurene. At room temperature and moderate hole doping of 1.2 × 10–11 cm–2, for example, a figure of merit of ZTxx = 0.8 is achieved.",

author = "Sitansh Sharma and Nirpendra Singh and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.",

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AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.

PY - 2018/4/20

Y1 - 2018/4/20

N2 - We study the thermoelectric properties of two-dimensional tellurene by first-principles calculations and semiclassical Boltzmann transport theory. The HSE06 hybrid functional results in a moderate direct band gap of 1.48 eV at the Γ point. A high room temperature Seebeck coefficient (Sxx = 0.38 mV/K, Syy = 0.36 mV/K) is combined with anisotropic lattice thermal conductivity (κxxl = 0.43 W/m K, κyyl = 1.29 W/m K). Phonon band structures demonstrate a key role of optical phonons in the record low thermal conductivity that leads to excellent thermoelectric performance of tellurene. At room temperature and moderate hole doping of 1.2 × 10–11 cm–2, for example, a figure of merit of ZTxx = 0.8 is achieved.

AB - We study the thermoelectric properties of two-dimensional tellurene by first-principles calculations and semiclassical Boltzmann transport theory. The HSE06 hybrid functional results in a moderate direct band gap of 1.48 eV at the Γ point. A high room temperature Seebeck coefficient (Sxx = 0.38 mV/K, Syy = 0.36 mV/K) is combined with anisotropic lattice thermal conductivity (κxxl = 0.43 W/m K, κyyl = 1.29 W/m K). Phonon band structures demonstrate a key role of optical phonons in the record low thermal conductivity that leads to excellent thermoelectric performance of tellurene. At room temperature and moderate hole doping of 1.2 × 10–11 cm–2, for example, a figure of merit of ZTxx = 0.8 is achieved.

UR - http://hdl.handle.net/10754/627868

UR - https://pubs.acs.org/doi/10.1021/acsaem.8b00032

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DO - 10.1021/acsaem.8b00032

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SP - 1950

EP - 1954

JO - ACS Applied Energy Materials

JF - ACS Applied Energy Materials

IS - 5

ER -

Two-Dimensional Tellurene as Excellent Thermoelectric Material

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