General theory for designing phonon transport in alloyed/doped materials

作     者：Chenhan Liu Chao Wu Wei Liu Yunshan Zhao Gang Zhang Hongmin Yang Yunfei Chen 

作者机构：Micro-and Nano-scale Thermal Measurement and Thermal Management Laboratory Key Laboratory of Numerical Simulation for Large Complex Systems Ministry of Education School of Energy and Mechanical Engineering Nanjing Normal University School of Electrical and Automation Engineering Nanjing Normal University Phonon Engineering Research Center of Jiangsu Province Center for Quantum Transport and Thermal Energy Science Institute of Physics Frontiers and Interdisciplinary Sciences School of Physics and Technology Nanjing Normal University Institute of High-Performance ComputingAgency for Science Technology and ResearchSingapore Jiangsu Key Laboratory for Design and Manufacture of Micro-Nano Biomedical Instruments School of Mechanical Engineering Southeast University 

出 版 物：《Science China(Physics,Mechanics & Astronomy)》 (中国科学:物理学 力学 天文学(英文版))

年 卷 期：2024年

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 0702[理学-物理学] 

基　　金：supported by the National Natural Science Foundation of China (Grant No. 52206092) the Natural Science Foundation of Jiangsu Province (Grant No. BK20210565) the Department of Science and Technology of Jiangsu Province (Grant No. BK20220032) funded by Nanjing Science and Technology Innovation Project for Overseas Students and “Shuangchuang” Doctor program of Jiangsu Province (Grant No. JSSCBS20210315) 

摘      要：Alloying/doping is a widely used technique for improving the electrical, mechanical, and optical properties of ***, this technology induces significant distortions in the lattice structure, mass distribution, and potential field, greatly enhancing phonon scattering. Here, we introduce the concept of alloying/doping path and employ crystal symmetry, lattice deformation, and electron distribution to characterize it. Based on this new concept, the phonon thermal transport behavior in alloyed/doped materials can be well designed, and along different alloying/doping paths, the difference in thermal conductivity can be up to 45 times. On one hand, strategic alloying/doping that combines high crystal symmetry, large lattice contraction, and the same electron distribution suppresses phonon-phonon scattering phase space, induces phonon stiffening, and bolsters electronic structure symmetry, respectively. These synergistic effects significantly improve thermal conductivity. On the other hand, random alloying/doping has a low symmetry, leading to the typical “U shape of alloying/doping level-dependent thermal conductivity. Our theory is corroborated in three-dimensional（3D） Si, 2D MoS2, and quasi-1D TiS3, affirming its efficacy and broad applicability in controlling phonon transport.