• International Journal of Extreme Manufacturing
  • Vol. 4, Issue 2, 25001 (2022)
Zheng Chang1, Ke Liu2, Zhehao Sun3, Kunpeng Yuan1, Shuwen Cheng4, Yufei Gao1, Xiaoliang Zhang1、*, Chen Shen5, Hongbin Zhang5, Ning Wang6, and Dawei Tang1
Author Affiliations
  • 1Key Laboratory of Ocean Energy Utilization and Energy Conservation of Ministry of Education, School of Energy and Power Engineering, Dalian University of Technology, Dalian 116024, People’s Republic of China
  • 2Research Office of Propulsion Technology, Expace Technology Corporation Limited, Beijing 100176, People’s Republic of China
  • 3Research School of Chemistry, Australian National University, Canberra, ACT 2601, Australia
  • 4School of Metallurgy, Northeastern University, Shenyang 100819, People’s Republic of China
  • 5Institut für Materialwissenschaft, Technische Universitt Darmstadt, Darmstadt 64283, Germany
  • 6School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, People’s Republic of China
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    DOI: 10.1088/2631-7990/ac5f0f Cite this Article
    Zheng Chang, Ke Liu, Zhehao Sun, Kunpeng Yuan, Shuwen Cheng, Yufei Gao, Xiaoliang Zhang, Chen Shen, Hongbin Zhang, Ning Wang, Dawei Tang. First-principles investigation of the significant anisotropy and ultrahigh thermoelectric efficiency of a novel two-dimensional Ga2I2S2 at room temperature[J]. International Journal of Extreme Manufacturing, 2022, 4(2): 25001 Copy Citation Text show less

    Abstract

    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 scope. Thus, exploring excellent anisotropic and ultrahigh-performance TE materials are very warranted. Herein, we first investigate the phonon thermal and TE properties of a novel 2D-connectivity ternary compound named Ga2I2S2. This 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 Ga2I2S2. We conclude that the in-plane lattice thermal conductivities of Ga2I2S2 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 1.46. Simultaneously, 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 67 104283). This work demonstrates that 2D Ga2I2S2 has high anisotropic TE conversion efficiency and can also be used as a new potential room-temperature TE material.
    Zheng Chang, Ke Liu, Zhehao Sun, Kunpeng Yuan, Shuwen Cheng, Yufei Gao, Xiaoliang Zhang, Chen Shen, Hongbin Zhang, Ning Wang, Dawei Tang. First-principles investigation of the significant anisotropy and ultrahigh thermoelectric efficiency of a novel two-dimensional Ga2I2S2 at room temperature[J]. International Journal of Extreme Manufacturing, 2022, 4(2): 25001
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