Electronic structure and thermoelectric prospects of phosphide skutterudites
Electronic structure and thermoelectric prospects of phosphide skutterudites
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DOI：
10.1103/physrevb.59.9722
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发表时间：
1999-04-15
影响因子：
3.7
通讯作者：
Singh, DJ
中科院分区：
文献类型：
--
作者：
Fornari, M;Singh, DJ
基于第一性原理计算研究了磷化物方钴矿的高热电性能前景。我们发现，化学计量的CoP 3不同于相应的砷化物和锑化物，因为它是金属。因此，如果要实现高的热电势，则必须修改能带结构。与锑化物类似，预期这可以通过用La填充来完成，LaFe 4P 12的计算表明，实际上可以通过La填充来打开间隙，但是价带太轻而不能在适当的载流子密度下产生合理的p型热电势; n型La填充材料可能更有利。[S0163-1829（99）08415-5]。
The prospects or high thermoelectric performance in phosphide skutterudites are investigated based on first-principles calculations. We find that stoichiometric CoP3 differs from the corresponding arsenide and antimonide in that it is metallic. As such, the band structure must be modified if high thermopowers are to be achieved. In analogy to the antimonides it is expected that this may be done by filling with La, Calculations for LaFe4P12 show that a gap can in fact be opened by La filling, but that the valence band is too light to yield reasonable p-type thermopowers at appropriate carrier densities; n-type La-filled material may be more favorable. [S0163-1829(99)08415-5].