Significant Increase of Electron Thermal Conductivity in Dirac Semimetal Beryllonitrene by Doping Beyond Van Hove Singularity

Zhen Tong; Alessandro Pecchia; Chi Yung Yam; Hua Bao; Traian Dumitrică; Thomas Frauenheim

doi:10.1002/adfm.202111556

Significant Increase of Electron Thermal Conductivity in Dirac Semimetal Beryllonitrene by Doping Beyond Van Hove Singularity

Zhen Tong, Alessandro Pecchia, Chi Yung Yam, Hua Bao, Traian Dumitrică, Thomas Frauenheim

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

22 Scopus citations

Abstract

2D beryllium polynitrides or beryllonitrene is a newly synthesized layered material displaying anisotropic Dirac cones and van Hove singularity (VHS) located only ≈0.5 eV above the Fermi level. Using the Boltzmann transport equation with many-body effects and first-principles calculations, it is uncovered that beryllonitrene has an in-plane anisotropic room-temperature phonon thermal conductivity (κ_ph) of 78.6 and 98.8 W mK⁻¹, and an electron thermal conductivity (κ_e) of 23.0 and 60.7 W mK⁻¹, along the in-plane directions. κ_ph is dominated by the large heat capacity flexural acoustic (ZA) modes, which are susceptible to three-phonon and four-phonon scatterings but rather immune to scattering onto electrons. Filling the Dirac cones till VHS and above gradually enhances the phonon–electron coupling and monotonically decreases κ_ph by up to 55%. Instead, κ_e displays unusual nonmonotonic variations with the increase in the carrier density and follows the electron density of states at corresponding Fermi levels. The results shed light on the thermal and electrical transport properties in beryllonitrene and reveal a thermal conductivity modulation mechanism that includes a 60% increase of κ_e upon filling of the Dirac cones until VHS.

Original language	English (US)
Article number	2111556
Journal	Advanced Functional Materials
Volume	32
Issue number	17
DOIs	https://doi.org/10.1002/adfm.202111556
State	Published - Apr 25 2022
Externally published	Yes

Bibliographical note

Funding Information:
The authors would like to thank Dr. Shouhang Li for valuable discussions. T.F. acknowledges support from DFG FR‐2833/7 and National Natural Science Foundation of China (Grant No. U1930402). Z.T. acknowledges the support by National Natural Science Foundation (Grant No. 52106068), China Postdoctoral Science Foundation (Grant No. 2020M680127), Guangdong Basic and Applied Basic Research Foundation (Grants Nos. 2020A1515110838 and 2021A1515011688), and Shenzhen Science and Technology Program (Grant No. RCBS20200714114919142). Simulations were preformed at the Tianhe2‐JK of Beijing Computational Science Research Center.

Publisher Copyright:
© 2022 The Authors. Advanced Functional Materials published by Wiley-VCH GmbH

Keywords

2D materials
beryllonitrene
density functional theory
doping
thermal conductivity

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10.1002/adfm.202111556

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title = "Significant Increase of Electron Thermal Conductivity in Dirac Semimetal Beryllonitrene by Doping Beyond Van Hove Singularity",

abstract = "2D beryllium polynitrides or beryllonitrene is a newly synthesized layered material displaying anisotropic Dirac cones and van Hove singularity (VHS) located only ≈0.5 eV above the Fermi level. Using the Boltzmann transport equation with many-body effects and first-principles calculations, it is uncovered that beryllonitrene has an in-plane anisotropic room-temperature phonon thermal conductivity (κph) of 78.6 and 98.8 W mK−1, and an electron thermal conductivity (κe) of 23.0 and 60.7 W mK−1, along the in-plane directions. κph is dominated by the large heat capacity flexural acoustic (ZA) modes, which are susceptible to three-phonon and four-phonon scatterings but rather immune to scattering onto electrons. Filling the Dirac cones till VHS and above gradually enhances the phonon–electron coupling and monotonically decreases κph by up to 55%. Instead, κe displays unusual nonmonotonic variations with the increase in the carrier density and follows the electron density of states at corresponding Fermi levels. The results shed light on the thermal and electrical transport properties in beryllonitrene and reveal a thermal conductivity modulation mechanism that includes a 60% increase of κe upon filling of the Dirac cones until VHS.",

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author = "Zhen Tong and Alessandro Pecchia and Yam, {Chi Yung} and Hua Bao and Traian Dumitric{\u a} and Thomas Frauenheim",

note = "Funding Information: The authors would like to thank Dr. Shouhang Li for valuable discussions. T.F. acknowledges support from DFG FR‐2833/7 and National Natural Science Foundation of China (Grant No. U1930402). Z.T. acknowledges the support by National Natural Science Foundation (Grant No. 52106068), China Postdoctoral Science Foundation (Grant No. 2020M680127), Guangdong Basic and Applied Basic Research Foundation (Grants Nos. 2020A1515110838 and 2021A1515011688), and Shenzhen Science and Technology Program (Grant No. RCBS20200714114919142). Simulations were preformed at the Tianhe2‐JK of Beijing Computational Science Research Center. Publisher Copyright: {\textcopyright} 2022 The Authors. Advanced Functional Materials published by Wiley-VCH GmbH",

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T1 - Significant Increase of Electron Thermal Conductivity in Dirac Semimetal Beryllonitrene by Doping Beyond Van Hove Singularity

AU - Tong, Zhen

AU - Pecchia, Alessandro

AU - Yam, Chi Yung

AU - Bao, Hua

AU - Dumitrică, Traian

AU - Frauenheim, Thomas

N1 - Funding Information: The authors would like to thank Dr. Shouhang Li for valuable discussions. T.F. acknowledges support from DFG FR‐2833/7 and National Natural Science Foundation of China (Grant No. U1930402). Z.T. acknowledges the support by National Natural Science Foundation (Grant No. 52106068), China Postdoctoral Science Foundation (Grant No. 2020M680127), Guangdong Basic and Applied Basic Research Foundation (Grants Nos. 2020A1515110838 and 2021A1515011688), and Shenzhen Science and Technology Program (Grant No. RCBS20200714114919142). Simulations were preformed at the Tianhe2‐JK of Beijing Computational Science Research Center. Publisher Copyright: © 2022 The Authors. Advanced Functional Materials published by Wiley-VCH GmbH

PY - 2022/4/25

Y1 - 2022/4/25

N2 - 2D beryllium polynitrides or beryllonitrene is a newly synthesized layered material displaying anisotropic Dirac cones and van Hove singularity (VHS) located only ≈0.5 eV above the Fermi level. Using the Boltzmann transport equation with many-body effects and first-principles calculations, it is uncovered that beryllonitrene has an in-plane anisotropic room-temperature phonon thermal conductivity (κph) of 78.6 and 98.8 W mK−1, and an electron thermal conductivity (κe) of 23.0 and 60.7 W mK−1, along the in-plane directions. κph is dominated by the large heat capacity flexural acoustic (ZA) modes, which are susceptible to three-phonon and four-phonon scatterings but rather immune to scattering onto electrons. Filling the Dirac cones till VHS and above gradually enhances the phonon–electron coupling and monotonically decreases κph by up to 55%. Instead, κe displays unusual nonmonotonic variations with the increase in the carrier density and follows the electron density of states at corresponding Fermi levels. The results shed light on the thermal and electrical transport properties in beryllonitrene and reveal a thermal conductivity modulation mechanism that includes a 60% increase of κe upon filling of the Dirac cones until VHS.

AB - 2D beryllium polynitrides or beryllonitrene is a newly synthesized layered material displaying anisotropic Dirac cones and van Hove singularity (VHS) located only ≈0.5 eV above the Fermi level. Using the Boltzmann transport equation with many-body effects and first-principles calculations, it is uncovered that beryllonitrene has an in-plane anisotropic room-temperature phonon thermal conductivity (κph) of 78.6 and 98.8 W mK−1, and an electron thermal conductivity (κe) of 23.0 and 60.7 W mK−1, along the in-plane directions. κph is dominated by the large heat capacity flexural acoustic (ZA) modes, which are susceptible to three-phonon and four-phonon scatterings but rather immune to scattering onto electrons. Filling the Dirac cones till VHS and above gradually enhances the phonon–electron coupling and monotonically decreases κph by up to 55%. Instead, κe displays unusual nonmonotonic variations with the increase in the carrier density and follows the electron density of states at corresponding Fermi levels. The results shed light on the thermal and electrical transport properties in beryllonitrene and reveal a thermal conductivity modulation mechanism that includes a 60% increase of κe upon filling of the Dirac cones until VHS.

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KW - density functional theory

KW - doping

KW - thermal conductivity

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ER -

Significant Increase of Electron Thermal Conductivity in Dirac Semimetal Beryllonitrene by Doping Beyond Van Hove Singularity

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