Strong anharmonicity-assisted low lattice thermal conductivities and high thermoelectric performance in double-anion Mo_(2)AB_(2)(A=S,Se,Te;B=Cl,Br,I)semiconductors  

作　　者：廖海俊 黄乐 谢兴 董华锋 吴福根 孙志鹏 李京波 Haijun Liao;Le Huang;Xing Xie;Huafeng Dong;Fugen Wu;Zhipeng Sun;Jingbo Li(School of Materials and Energy,Guangdong University of Technology,Guangzhou 510006,China;Guangdong Provincial Key Laboratory of Information Photonics Technology,Guangdong University of Technology,Guangzhou 510006,China;School of Physics and Optoelectronic Engineering,Guangdong University of Technology,Guangzhou 510006,China;School of Physics and Electronics,Hunan Key Laboratory for Super-microstructure and Ultrafast Process,Central South University,Changsha 410083,China;College of Optical Science and Engineering,Zhejiang University,Hangzhou 310027,China)

机构地区：[1]School of Materials and Energy,Guangdong University of Technology,Guangzhou 510006,China [2]Guangdong Provincial Key Laboratory of Information Photonics Technology,Guangdong University of Technology,Guangzhou 510006,China [3]School of Physics and Optoelectronic Engineering,Guangdong University of Technology,Guangzhou 510006,China [4]School of Physics and Electronics,Hunan Key Laboratory for Super-microstructure and Ultrafast Process,Central South University,Changsha 410083,China [5]College of Optical Science and Engineering,Zhejiang University,Hangzhou 310027,China

出　　处：《Chinese Physics B》2023年第10期600-608,共9页中国物理B（英文版）

基　　金：Project supported by the Science and Technology Program of Guangzhou City(Grant Nos.202102020389 and 202103030001);the Fund of Guangdong Provincial Key Laboratory of Information Photonics Technology(Grant No.2020B121201011);the National Natural Science Foundation of China(Grant Nos.11804058 and 12064027)。

摘　　要：The thermoelectric properties of layered Mo_(2)AB_(2)(A=S,Se,Te;B=Cl,Br,I)materials are systematically investigated by first-principles approach.Soft transverse acoustic modes and direct Mo d–Mo d couplings give rise to strong anharmonicities and low lattice thermal conductivities.The double anions with distinctly different electronegativities of Mo_(2)AB_(2)monolayers can reduce the correlation between electron transport and phonon scattering,and further benefit much to their good thermoelectric properties.Thermoelectric properties of these Mo_(2)AB_(2)monolayers exhibit obvious anisotropies due to the direction-dependent chemical bondings and transport properties.Furthermore,their thermoelectric properties strongly depend on carrier type(n-type or p-type),carrier concentration and temperature.It is found that n-type Mo_(2)AB_(2)monolayers can be excellent thermoelectric materials with high electric conductivity,σ,and figures of merit,ZT.Choosing the types of A and B anions of Mo_(2)AB_(2)is an effective strategy to optimize their thermoelectric performance.These results provide rigorous understanding on thermoelectric properties of double-anions compounds and important guidance for achieving high thermoelectric performance in multi-anion compounds.

关 键 词：THERMOELECTRICITY ANHARMONICITY lattice thermal conductivity anisotropy first-principles calculations 

分 类 号：O469[理学—凝聚态物理]