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填充方钴矿作为一种很有潜力的新型热电材料近年来受到广泛的关注。采用第一性原理并结合波尔兹曼传输理论计算了CoSb3和Ba、In填充方钴矿化合物Ba0.5Co4Sb12、In0.5Co4Sb12和Ba0.25In0.25Co4Sb12的电子结构和电传输性能,电子结构结果显示,Ba、In填充导致CoSb3晶格微调,并改变其导带底部特征。电传输结果表明,与CoSb3相比Ba、In填充方钴矿的电导率和功率因子都有明显提高,其中Ba原子的填充使得电导率有很大提高,而In原子填充能够有效地提高材料的Seebeck系数。与Ba、In单填充相比,Ba、In双填充具有相对较好的热电性能。
Filling cobaltite as a promising new type of thermoelectric materials has received widespread attention in recent years. The first-principles and the Boltzmann transport theory were used to calculate the electronic structure and electric transport properties of CoSb3, Ba0.5Co4Sb12, In0.5Co4Sb12 and Ba0.25In0.25Co4Sb12 filled with Ba, In, , Ba, In filling leads to fine tuning of the crystal lattice of CoSb3 and changes its bottom characteristic of the conduction band. The results of electrical transmission show that compared with CoSb3, the conductivity and power factor of Ba, In-filled skutterudites are obviously increased, in which Ba atoms make the conductivity greatly improved, while In atomic filling can effectively improve the material’s Seebeck coefficient. Compared with Ba and In single-packing, Ba and In dual-packing have relatively good thermoelectric properties.