Department of Physics, Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, People's Republic of China.
J Comput Chem. 2012 Jan 5;33(1):88-92. doi: 10.1002/jcc.21947. Epub 2011 Sep 26.
The electronic structure and transport properties of In₂₄M₈O₄₈ (M = Ge(4+), Sn(4+), Ti(4+), and Zr(4+)) have been studied by using the full-potential linearized augmented plane-wave method and the semiclassical Boltzmann theory, respectively. It is found that the magnitude of powerfactor with respect to relation time follows the order of In₂₄Sn₈O₄₈ > In₂₄Zr₈O₄₈ > In₂₄Ge₈O₄₈ > In₂₄Ti₈O₄₈. The largest powerfactor is 2.7 × 10¹² W/K² ms for In₂₄Sn₈O₄₈ at 60 K, which is nearly thirty times larger than those of conventional n-type thermoelectric materials. The origin of the different thermoelectric behavior for these compounds is discussed from the electronic structure level. It is found that, at low temperature, the dopant strongly affect the bands near the Fermi level, which consequently leads to their different thermoelectric properties. The electronic configuration and the difference in atomic number between the dopant and the host atom also play an important role on the thermoelectric properties of In₂₄M₈O₄₈. Our calculations give a valuable insight on how to enhance the thermoelectric performance of In₃₂O₄₈.
采用全势能线性缀加平面波方法和半经典玻尔兹曼理论分别研究了 In₂₄M₈O₄₈（M=Ge(4+)、Sn(4+)、Ti(4+)和 Zr(4+)）的电子结构和输运性质。发现功率因子随弛豫时间的变化关系遵循 In₂₄Sn₈O₄₈>In₂₄Zr₈O₄₈>In₂₄Ge₈O₄₈>In₂₄Ti₈O₄₈的顺序。在 60 K 时，In₂₄Sn₈O₄₈ 的最大功率因子为 2.7×10¹² W/K² ms，几乎是传统 n 型热电材料的三十倍。从电子结构水平讨论了这些化合物具有不同热电行为的原因。发现，在低温下，掺杂剂强烈影响费米能级附近的能带，从而导致它们具有不同的热电性质。掺杂剂和宿主原子的电子构型和原子数之间的差异也对 In₂₄M₈O₄₈ 的热电性质起着重要作用。我们的计算为如何提高 In₃₂O₄₈ 的热电性能提供了有价值的见解。
