• Open access free of charge
    • Free and high quality figure editing
    • Free widest possible global promotion for your research
Volume 4 Issue 2
Mar.  2022
Article Contents

Chang Z, Liu K, Sun Z H, Yuan K P, Cheng S W Gao Y F, Zhang X L, Shen C, Zhang H B, Wang N. 2022. First-principles investigation of the significant anisotropy and ultrahigh thermoelectric efficiency of a novel two-dimensional Ga2I2S2 at room temperature. Int. J. Extrem. Manuf. 4 025001.
Citation: Chang Z, Liu K, Sun Z H, Yuan K P, Cheng S W Gao Y F, Zhang X L, Shen C, Zhang H B, Wang N. 2022. First-principles investigation of the significant anisotropy and ultrahigh thermoelectric efficiency of a novel two-dimensional Ga2I2S2 at room temperature. Int. J. Extrem. Manuf. 025001.

First-principles investigation of the significant anisotropy and ultrahigh thermoelectric efficiency of a novel two-dimensional Ga2I2S2 at room temperature


doi: 10.1088/2631-7990/ac5f0f
More Information
  • Publish Date: 2022-03-09
  • 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.

  • 加载中
通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Figures(1)

Article Metrics

Article views(264) PDF Downloads(38) Citation(0)

First-principles investigation of the significant anisotropy and ultrahigh thermoelectric efficiency of a novel two-dimensional Ga2I2S2 at room temperature

doi: 10.1088/2631-7990/ac5f0f
  • 1 Key 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;
  • 2 Research Office of Propulsion Technology, Expace Technology Corporation Limited, Beijing 100176, People's Republic of China;
  • 3 Research School of Chemistry, Australian National University, Canberra, ACT 2601, Australia;
  • 4 School of Metallurgy, Northeastern University, Shenyang 100819, People's Republic of China;
  • 5 Institut für Materialwissenschaft, Technische Universität Darmstadt, Darmstadt 64283, Germany;
  • 6 School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, People's Republic of China

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.

Reference (56)

Catalog

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return