A comparison study on the electronic structure of the thermoelectric materials CoSb3 and LaFe3CoSb12

作者：Lu, Peng-Xian; Shen, Zi-Gang; Hu, Xing^*

来源：Physica B: Condensed Matter , 2010, 405(7): 1740-1744.

DOI：10.1016/j.physb.2010.01.030

• Thermoelectric materials
• CoSb3 and LaFe3CoSb12
• Electronic structure
• Thermoelectric properties

The electronic structure of the thermoelectric materials CoSb3 and LaFe3CoSb12 were calculated by using the linearized augmented plane wave based on the density-functional theory of the first principles in order to understand why the doped compound LaFe3CoSb12 has superior thermoelectric properties than that of CoSb3. The effects of La filling in the skutterudite crystal voids and Fe substituting for Co on the electronic and thermoelectric properties were investigated by comparing the band structure, the partial density of states (PDOS), the scanning transmission microscope (STM) and the bonding orbital of CoSb3 and LaFe3CoSb12, We proposed that the enhancement of the thermoelectric properties of LaFe3CoSb12 can be attributed to its narrow energy gap, large effective mass of carriers and many extrema and obvious anisotropy existing in the band structure. The remarkable reducing of the thermal conductivity of LaFe3CoSb12 may be attributed to the weakened bonding behaviors of the covalence.

• 出版日期2010-4-1
• 单位郑州大学; 河南工业大学