PtN4C2 is a recently predicted two-dimensional (2D) Dirac semimetal exhibiting significant topological quantum spin and valley Hall effects. Herein, we explore its topological phonon states and thermal transport properties from first-principles calculations. In terms of symmetry arguments, we predict the existence of multiple topologically protected phononic Dirac points in the frequency range of 0–20 THz, which are evidenced by the relevant irreducible representations and calculated nontrivial edge states on the (100) surface. In addition, anharmonic phonon renormalization is found to play a significant role in determining the phonon spectrum, especially for the out-of-plane flexural acoustic (ZA) branch. Moreover, we explicitly consider three-phonon scattering, four-phonon scattering, and phonon renormalization to predict the lattice thermal conductivity κl of PtN4C2, by solving the Boltzmann transport equation. With the incorporation of four-phonon scattering, we predict that the intrinsic κl is 68 W/mK at room temperature, which is reduced by about 45% as compared to the value obtained by only including three-phonon scattering. This reduction is found to arise mainly from the ZA phonons, whose contribution to κl is significantly suppressed by four-phonon scattering, due to the restriction of the mirror symmetry-induced selection rules on three-phonon processes. We also unveil that the presence of Dirac points steepens the surrounding phonon dispersion and thus greatly increases the phonon group velocities, thereby making a considerable contribution to κl. This work establishes a thorough understanding of intrinsic topological phonons and thermal transport in PtN4C2 and highlights the importance of phonon renormalization and higher-order anharmonicity in determining the phonon transport properties of 2D materials.
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1 July 2024
Research Article|
July 03 2024
Topological phonons and thermal conductivity of two-dimensional Dirac semimetal PtN4C2
Special Collection:
Advances in Thermal Phonon Engineering and Thermal Management
Ya Hu;
Ya Hu
(Investigation, Methodology, Writing – original draft)
1
College of Physics and Center of Quantum Materials and Devices, Chongqing University
, Chongqing 401331, China
2
College of Physics, Chongqing Key Laboratory for Strongly Coupled Physics, Chongqing University
, Chongqing 401331, People's Republic of China
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Xianyong Ding
;
Xianyong Ding
(Data curation, Writing – original draft)
1
College of Physics and Center of Quantum Materials and Devices, Chongqing University
, Chongqing 401331, China
2
College of Physics, Chongqing Key Laboratory for Strongly Coupled Physics, Chongqing University
, Chongqing 401331, People's Republic of China
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Xin Jin
;
Xin Jin
(Investigation, Methodology)
3
College of Physics and Electronic Engineering, Chongqing Normal University
, Chongqing 401331, China
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Rui Wang
;
Rui Wang
(Methodology)
1
College of Physics and Center of Quantum Materials and Devices, Chongqing University
, Chongqing 401331, China
2
College of Physics, Chongqing Key Laboratory for Strongly Coupled Physics, Chongqing University
, Chongqing 401331, People's Republic of China
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Xiaolong Yang
;
Xiaolong Yang
a)
(Investigation, Methodology, Supervision, Writing – review & editing)
1
College of Physics and Center of Quantum Materials and Devices, Chongqing University
, Chongqing 401331, China
2
College of Physics, Chongqing Key Laboratory for Strongly Coupled Physics, Chongqing University
, Chongqing 401331, People's Republic of China
a)Author to whom correspondence should be addressed: [email protected]
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Xiaoyuan Zhou
Xiaoyuan Zhou
(Conceptualization, Methodology)
1
College of Physics and Center of Quantum Materials and Devices, Chongqing University
, Chongqing 401331, China
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a)Author to whom correspondence should be addressed: [email protected]
Appl. Phys. Lett. 125, 012202 (2024)
Article history
Received:
January 31 2024
Accepted:
June 21 2024
Citation
Ya Hu, Xianyong Ding, Xin Jin, Rui Wang, Xiaolong Yang, Xiaoyuan Zhou; Topological phonons and thermal conductivity of two-dimensional Dirac semimetal PtN4C2. Appl. Phys. Lett. 1 July 2024; 125 (1): 012202. https://doi.org/10.1063/5.0201609
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