Phonon transport properties of Janus Pb2XAs(X = P, Sb, and Bi) monolayers: A DFT study

doi:10.1088/1674-1056/ad2260

中国物理B ›› 2024, Vol. 33 ›› Issue (4): 46501-046501.doi: 10.1088/1674-1056/ad2260

所属专题： SPECIAL TOPIC — Heat conduction and its related interdisciplinary areas

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

收稿日期:2023-12-06 修回日期:2024-01-20 接受日期:2024-01-25 出版日期:2024-03-19 发布日期:2024-03-27
通讯作者: Zhunyun Tang, Tao Ouyang E-mail:202331520177@smail.xtu.edu.cn;ouyangtao@xtu.edu.cn
基金资助:
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).

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

Received:2023-12-06 Revised:2024-01-20 Accepted:2024-01-25 Online:2024-03-19 Published:2024-03-27
Contact: Zhunyun Tang, Tao Ouyang E-mail:202331520177@smail.xtu.edu.cn;ouyangtao@xtu.edu.cn
Supported by:
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).

1. 2024-046501-SI.pdf(720KB)

摘要/Abstract

摘要： 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.

关键词: lattice thermal conductivity, weak bonding, phonon anharmonicity, first principles calculations

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.

Key words: lattice thermal conductivity, weak bonding, phonon anharmonicity, first principles calculations

中图分类号: (Thermal properties of crystalline solids)

65.40.-b

63.20.kg (Phonon-phonon interactions) 63.20.Ry (Anharmonic lattice modes) 63.20.dk (First-principles theory)

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[J]. 中国物理B, 2024, 33(4): 46501-046501.

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[J]. Chin. Phys. B, 2024, 33(4): 46501-046501.

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Phonon transport properties of Janus Pb₂XAs(X = P, Sb, and Bi) monolayers: A DFT study

Phonon transport properties of Janus Pb₂XAs(X = P, Sb, and Bi) monolayers: A DFT study

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