Ultralow Lattice Thermal Conductivity and Thermoelectric Properties of Monolayer Tl2O

Muhammad Sajjad; Nirpendra Singh; Shahid Sattar; Stefaan De Wolf; Udo Schwingenschlögl

doi:10.1021/acsaem.9b00249

Ultralow Lattice Thermal Conductivity and Thermoelectric Properties of Monolayer Tl₂O

Muhammad Sajjad, Nirpendra Singh, Shahid Sattar, Stefaan De Wolf, Udo Schwingenschlögl

Physics

King Abdullah University of Science and Technology

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

62 Scopus citations

Abstract

We report first-principles results on the thermal and thermoelectric properties of monolayer Tl₂O. The lattice thermal conductivity and electronic transport coefficients are obtained by semiclassical Boltzmann transport theory. Monolayer Tl₂O is found to be a semiconductor with a direct band gap of 1.62 eV. The lattice thermal conductivity turns out to be ultralow, for example, 0.17 W/mK at 300 K. Combined with a high power factor, this results in excellent thermoelectric performance. For example, at 500 K the p-type and n-type thermoelectric figures of merit reach peak values of 0.96 and 0.94 at hole and electron concentrations of 1.2 × 10¹¹ and 0.8 × 10¹¹ cm^-2, respectively.

Original language	British English
Pages (from-to)	3004-3008
Number of pages	5
Journal	ACS Applied Energy Materials
Volume	2
Issue number	5
DOIs	https://doi.org/10.1021/acsaem.9b00249
State	Published - 28 May 2019

Keywords

first principles
lattice thermal conductivity
monolayer
thermoelectric properties
TlO

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10.1021/acsaem.9b00249

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title = "Ultralow Lattice Thermal Conductivity and Thermoelectric Properties of Monolayer Tl2O",

abstract = "We report first-principles results on the thermal and thermoelectric properties of monolayer Tl2O. The lattice thermal conductivity and electronic transport coefficients are obtained by semiclassical Boltzmann transport theory. Monolayer Tl2O is found to be a semiconductor with a direct band gap of 1.62 eV. The lattice thermal conductivity turns out to be ultralow, for example, 0.17 W/mK at 300 K. Combined with a high power factor, this results in excellent thermoelectric performance. For example, at 500 K the p-type and n-type thermoelectric figures of merit reach peak values of 0.96 and 0.94 at hole and electron concentrations of 1.2 × 1011 and 0.8 × 1011 cm-2, respectively.",

keywords = "first principles, lattice thermal conductivity, monolayer, thermoelectric properties, TlO",

author = "Muhammad Sajjad and Nirpendra Singh and Shahid Sattar and {De Wolf}, Stefaan 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). Publisher Copyright: {\textcopyright} 2019 American Chemical Society.",

year = "2019",

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doi = "10.1021/acsaem.9b00249",

language = "British English",

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T1 - Ultralow Lattice Thermal Conductivity and Thermoelectric Properties of Monolayer Tl2O

AU - Sajjad, Muhammad

AU - Singh, Nirpendra

AU - Sattar, Shahid

AU - De Wolf, Stefaan

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). Publisher Copyright: © 2019 American Chemical Society.

PY - 2019/5/28

Y1 - 2019/5/28

N2 - We report first-principles results on the thermal and thermoelectric properties of monolayer Tl2O. The lattice thermal conductivity and electronic transport coefficients are obtained by semiclassical Boltzmann transport theory. Monolayer Tl2O is found to be a semiconductor with a direct band gap of 1.62 eV. The lattice thermal conductivity turns out to be ultralow, for example, 0.17 W/mK at 300 K. Combined with a high power factor, this results in excellent thermoelectric performance. For example, at 500 K the p-type and n-type thermoelectric figures of merit reach peak values of 0.96 and 0.94 at hole and electron concentrations of 1.2 × 1011 and 0.8 × 1011 cm-2, respectively.

AB - We report first-principles results on the thermal and thermoelectric properties of monolayer Tl2O. The lattice thermal conductivity and electronic transport coefficients are obtained by semiclassical Boltzmann transport theory. Monolayer Tl2O is found to be a semiconductor with a direct band gap of 1.62 eV. The lattice thermal conductivity turns out to be ultralow, for example, 0.17 W/mK at 300 K. Combined with a high power factor, this results in excellent thermoelectric performance. For example, at 500 K the p-type and n-type thermoelectric figures of merit reach peak values of 0.96 and 0.94 at hole and electron concentrations of 1.2 × 1011 and 0.8 × 1011 cm-2, respectively.

KW - first principles

KW - lattice thermal conductivity

KW - monolayer

KW - thermoelectric properties

KW - TlO

UR - http://www.scopus.com/inward/record.url?scp=85065841012&partnerID=8YFLogxK

U2 - 10.1021/acsaem.9b00249

DO - 10.1021/acsaem.9b00249

M3 - Article

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SN - 2574-0962

VL - 2

SP - 3004

EP - 3008

JO - ACS Applied Energy Materials

JF - ACS Applied Energy Materials

IS - 5

ER -

Ultralow Lattice Thermal Conductivity and Thermoelectric Properties of Monolayer Tl₂O

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Keywords

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