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Special Issue:
SPECIAL TOPIC — Heat conduction and its related interdisciplinary areas
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| SPECIAL TOPIC—Heat conduction and its related interdisciplinary areas |
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Phonon transport properties of Janus Pb2XAs(X = P, Sb, and Bi) monolayers: A DFT study |
| Jiaxin Geng(耿嘉鑫)1,†, Pei Zhang(张培)2,†, Zhunyun Tang(汤准韵)1,‡, and Tao Ouyang(欧阳滔)1,§ |
1 School of Physics and Optoelectronics and Hunan Key Laboratory for Micro-Nano Energy Materials and Device, Xiangtan University, Xiangtan 411105, China;
2 Hunan Provincial Key Laboratory of Intelligent Sensors and Advanced Sensor Materials, School of Physics and Electronics, Hunan University of Science and Technology, Xiangtan 411201, China |
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Abstract Grasping the underlying mechanisms behind the low lattice thermal conductivity of materials is essential for the efficient design and development of high-performance thermoelectric materials and thermal barrier coating materials. In this paper, we present a first-principles calculations of the phonon transport properties of Janus Pb2PAs and Pb2SbAs monolayers. Both materials possess low lattice thermal conductivity, at least two orders of magnitude lower than graphene and h-BN. The room temperature thermal conductivity of Pb2SbAs (0.91 W/mK) is only a quarter of that of Pb2PAs (3.88 W/mK). We analyze in depth the bonding, lattice dynamics, and phonon mode level information of these materials. Ultimately, it is determined that the synergistic effect of low group velocity due to weak bonding and strong phonon anharmonicity is the fundamental cause of the intrinsic low thermal conductivity in these Janus structures. Relative regular residual analysis further indicates that the four-phonon processes are limited in Pb2PAs and Pb2SbAs, and the three-phonon scattering is sufficient to describe their anharmonicity. In this study, the thermal transport properties of Janus Pb2PAs and Pb2SbAs monolayers are illuminated based on fundamental physical mechanisms, and the low lattice thermal conductivity endows them with the potential applications in the field of thermal barriers and thermoelectrics.
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Received: 06 December 2023
Revised: 20 January 2024
Accepted manuscript online: 25 January 2024
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PACS:
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65.40.-b
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(Thermal properties of crystalline solids)
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63.20.kg
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(Phonon-phonon interactions)
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63.20.Ry
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(Anharmonic lattice modes)
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63.20.dk
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(First-principles theory)
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| Fund: Project supported by the Youth Science and Technology Talent Project of Hunan Province of China (Grant No. 2022RC1197) and the National Natural Science Foundation of China (Grant No. 52372260). |
Corresponding Authors:
Zhunyun Tang, Tao Ouyang
E-mail: 202331520177@smail.xtu.edu.cn;ouyangtao@xtu.edu.cn
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Cite this article:
Jiaxin Geng(耿嘉鑫), Pei Zhang(张培), Zhunyun Tang(汤准韵), and Tao Ouyang(欧阳滔) Phonon transport properties of Janus Pb2XAs(X = P, Sb, and Bi) monolayers: A DFT study 2024 Chin. Phys. B 33 046501
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