First-principles investigation of the significant anisotropy and ultrahigh thermoelectric efficiency of a novel two-dimensional Ga_(2)I_(2)S_(2) at room temperature

作     者：Zheng Chang Ke Liu Zhehao Sun Kunpeng Yuan Shuwen Cheng Yufei Gao Xiaoliang Zhang Chen Shen Hongbin Zhang Ning Wang Dawei Tang Zheng Chang;Ke Liu;Zhehao Sun;Kunpeng Yuan;Shuwen Cheng;Yufei Gao;Xiaoliang Zhang;Chen Shen;Hongbin Zhang;Ning Wang;Dawei Tang

作者机构：Key Laboratory of Ocean Energy Utilization and Energy Conservation of Ministry of EducationSchool of Energy and Power EngineeringDalian University of TechnologyDalian 116024People’s Republic of China Research Office of Propulsion TechnologyExpace Technology Corporation LimitedBeijing 100176People’s Republic of China Research School of ChemistryAustralian National UniversityCanberraACT 2601Australia School of MetallurgyNortheastern UniversityShenyang 100819People’s Republic of China Institut fur MaterialwissenschaftTechnische Universitat DarmstadtDarmstadt 64283Germany School of PhysicsUniversity of Electronic Science and Technology of ChinaChengdu 610054People’s Republic of China 

出 版 物：《International Journal of Extreme Manufacturing》 (极端制造（英文）)

年 卷 期：2022年第4卷第2期

页      面：100-112页

核心收录：

学科分类：08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：support from the National Natural Science Foundation of China the Fundamental Research Funds for the Central Universities[DUT19RC(3)006] the computing resources from the Supercomputer Center of Dalian University of Technology and RWTH Aachen University under project 3357 

主　　题：thermoelectricity strong anisotropy two-dimensional materials room temperature first-principles calculation 

摘      要：Two-dimensional(2D)thermoelectric(TE)materials have been widely developed;however,some 2D materials exhibit isotropic phonon,electron transport properties,and poor TE performance,which limit their application ***,exploring excellent anisotropic and ultrahigh-performance TE materials are very ***,we first investigate the phonon thermal and TE properties of a novel 2D-connectivity ternary compound named *** paper comprehensively studies the phonon dispersion,phonon anharmonicity,lattice thermal conductivity,electronic structure,carrier mobility,Seebeck coefficient,electrical conductivity,and the dimensionless figure of merit(ZT)versus carrier concentration for 2D Ga_(2)I_(2)S_(2).We conclude that the in-plane lattice thermal conductivities of Ga_(2)I_(2)S_(2) at room temperature(300 K)are found to be 1.55 W mK^(−1) in the X-axis direction(xx-direction)and 3.82 W mK^(−1)in the Y-axis direction(yy-direction),which means its anisotropy ratio reaches ***,the TE performance of p-type and n-type doping 2D Ga2I2S2 also shows significant anisotropy,giving rise to the ZT peak values of p-type doping in xx-and yy-directions being 0.81 and 1.99,respectively,and those of n-type doping reach ultrahigh values of 7.12 and 2.89 at 300 K,which are obviously higher than the reported values for p-type and n-type doping ternary compound Sn2BiX(ZT∼1.70 and∼2.45 at 300 K)(2020 Nano Energy 67104283).This work demonstrates that 2D Ga_(2)I_(2)S_(2) has high anisotropic TE conversion efficiency and can also be used as a new potential room-temperature TE material.