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

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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	English (US)
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 - Apr 30 2019

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).

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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.",

author = "Muhammad Sajjad and Nirpendra Singh and Shahid Sattar and {De Wolf}, Stefaan 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).",

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doi = "10.1021/acsaem.9b00249",

language = "English (US)",

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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 - 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).

PY - 2019/4/30

Y1 - 2019/4/30

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.

UR - http://hdl.handle.net/10754/656048

UR - http://pubs.acs.org/doi/10.1021/acsaem.9b00249

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DO - 10.1021/acsaem.9b00249

M3 - Article

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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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