首页|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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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.
School of Physics and Optoelectronics and Hunan Key Laboratory for Micro-Nano Energy Materials and Device,Xiangtan University,Xiangtan 411105,China
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
Youth Science and Technology Talent Project of Hunan Province of China国家自然科学基金
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