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

Physics

King Abdullah University of Science and Technology

Research output: Contribution to journal › Article › peer-review

101 Scopus citations

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 Δ point. A high room temperature Seebeck coefficient (S_xx = 0.38 mV/K, S_yy = 0.36 mV/K) is combined with anisotropic lattice thermal conductivity (κxx^l = 0.43 W/m K, κyy^l = 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 ZT_xx = 0.8 is achieved.

Original language	British English
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 - 29 May 2018

Keywords

2D material
Boltzmann theory
first-principles calculation
tellurene
thermoelectrics

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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 Δ 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.",

keywords = "2D material, Boltzmann theory, first-principles calculation, tellurene, thermoelectrics",

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

note = "Funding Information: 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. Publisher Copyright: {\textcopyright} 2018 American Chemical Society.",

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AU - Sharma, Sitansh

AU - Singh, Nirpendra

AU - Schwingenschlögl, Udo

N1 - Funding Information: 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. Publisher Copyright: © 2018 American Chemical Society.

PY - 2018/5/29

Y1 - 2018/5/29

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 Δ 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 Δ 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.

KW - 2D material

KW - Boltzmann theory

KW - first-principles calculation

KW - tellurene

KW - thermoelectrics

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DO - 10.1021/acsaem.8b00032

M3 - Article

AN - SCOPUS:85054188807

SN - 2574-0962

VL - 1

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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Keywords

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