Wan L F, Beckman S P
Department of Materials Science and Engineering, Iowa State University, Ames, Iowa 50011, USA.
Phys Chem Chem Phys. 2014 Dec 14;16(46):25337-41. doi: 10.1039/c4cp03328k. Epub 2014 Oct 22.
AlLiB14 is examined as a potential high-temperature thermoelectric material. First-principles methods are used to investigate the thermoelectric behavior and it is found to have a band gap of 2.13 eV, and an electronic dispersion with characteristic indicative of having a high Seebeck coefficient. Semiclassical Boltzmann transport theory predicts that AlLiB14 will have a Seebeck coefficient greater than 200 μV K(-1), at temperatures near 1000 K and carrier concentrations around 1 × 10(20) cm(-3). Using a elasticity based expression for the thermal conductivity, the thermoelectric figure of merit is approximated to be 0.45 × 10(-3) T at moderate doping levels.
对AlLiB14作为一种潜在的高温热电材料进行了研究。采用第一性原理方法研究其热电行为，发现它具有2.13 eV的带隙，以及具有高塞贝克系数特征的电子色散。半经典玻尔兹曼输运理论预测，在接近1000 K的温度和大约1×10²⁰ cm⁻³的载流子浓度下，AlLiB14的塞贝克系数将大于200 μV K⁻¹。使用基于弹性的热导率表达式，在中等掺杂水平下，热电优值近似为0.45×10⁻³ T。
