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首页> 外文期刊>Journal of Materials Research >Electronic structure of the thermoelectric materials PbTe and AgPb_(18)SbTe_(20) from first-principles calculations
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Electronic structure of the thermoelectric materials PbTe and AgPb_(18)SbTe_(20) from first-principles calculations

机译：从第一性原理计算得出热电材料PbTe和AgPb_（18）SbTe_（20）的电子结构

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摘要

To investigate the effects of substituting Ag and Sb for Pb on the thermoelectric properties of PbTe, the electronic structures of PbTe and AgPb_(18)SbTe_(20) were calculated by using the linearized augmented plane wave based on the density-functional theory of the first principles. By comparing the differences in the band structure, the partial density of states (PDOS), the scanning transmission microscope, and the electron density difference for PbTe and AgPb_(18) SbTe_(20), we explained the reason from the aspect of electronic structures why the thermoelectric properties of AgPb_(18)SbTe_(20) could be improved significantly. Our results suggest that the excellent thermoelectric properties of AgPb_(18)SbTe_(20) should be attributed in part to the narrowing of its band gap, band structure anisotropy, the much extrema and large DOS near Fermi energy, as well as the large effective mass of electrons. Moreover, the complex bonding behaviors for which the strong bonds and the weak bonds are coexisted, and the electrovalence and covalence of Pb-Te bond are mixed should also play an important role in the enhancement of the thermoelectric properties of the AgPb_(18)SbTe_(20).
机译：为了研究用Ag和Sb代替Pb对PbTe的热电性能的影响，基于线性化的增强平面波，基于密度泛函理论，计算了PbTe和AgPb_（18）SbTe_（20）的电子结构。第一原则。通过比较能带结构，部分态密度（PDOS），扫描透射显微镜以及PbTe和AgPb_（18）SbTe_（20）的电子密度差的差异，我们从电子结构的角度解释了原因。为什么可以显着改善AgPb_（18）SbTe_（20）的热电性能。我们的结果表明，AgPb_（18）SbTe_（20）的优异热电性能应部分归因于其带隙变窄，带结构各向异性，费米能量附近的极值和大DOS以及有效的大电子质量。此外，强键和弱键并存，Pb-Te键的电子价和共价键混合存在的复杂键合行为也应在提高AgPb_（18）SbTe_的热电性能中起重要作用。 （20）。

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  • 来源
    《Journal of Materials Research》 |2010年第6期|1030-1036|共7页
  • 作者

    Pengxian Lu; Zigang Shen; Xing Hu;

  • 作者单位

    School of Physical Engineering, Zhengzhou University, Zhengzhou 450052,People's Republic of China College of Materials Science and Engineering,Henan University of Technology, Zhengzhou 450007, People's Republic of China;

    rnSchool of Physical Engineering and Material Physics Laboratory, Zhengzhou University,Zhengzhou 450052, People's Republic of China;

    rnSchool of Physical Engineering and Material Physics Laboratory, Zhengzhou University,Zhengzhou 450052, People's Republic of China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
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  • 正文语种 eng
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