Complex borides based on AlLiB14 as high-temperature thermoelectric compounds.
Complex borides based on AlLiB14 as high-temperature thermoelectric compounds.
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DOI：
10.1039/c4cp03328k
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发表时间：
2014-11
期刊：
影响因子：
--
通讯作者：
L. Wan;S. Beckman
中科院分区：
文献类型：
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作者：
L. Wan;S. Beckman
AlLiB14被认为是一种有潜力的高温热电材料。用第一性原理方法研究了其热电行为，发现其禁带宽度为2.13 eV，电子色散特性表明具有较高的Seebeck系数。半经典玻尔兹曼输运理论预测，当温度接近1000K，载流子浓度约为1×10(20)cm(-3)时，AlLiB14的塞贝克系数将大于200μV K(-1)。利用基于弹性的热导率表达式，在中等掺杂水平下，热电优值系数近似为0.45×10(-3)T。
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.