Thermoelectric properties and electronic structure of CoSb3 doped with Se and Te
Thermoelectric properties and electronic structure of CoSb3 doped with Se and Te
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DOI：
10.1016/s0925-8388(03)00411-0
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发表时间：
2003-10
影响因子：
6.2
通讯作者：
K. Wojciechowski;J. Toboła;J. Leszczyński
中科院分区：
文献类型：
--
作者：
K. Wojciechowski;J. Toboła;J. Leszczyński
这项工作提出了结构和电子输运性质的Se和Te掺杂的CoSb 3方钴矿的电子结构计算结果进行了这个系统。的物理量确定从晶体结构的研究和测量的传输系数：电导率，热导率和塞贝克系数作为组合物和温度的函数。采用Korringa-Kohn-Rostoker方法在LDA框架下计算了CoSb 3的电子结构.根据实验晶体学参数计算的CoSb 3的色散曲线E（k）在费米能级处显示出非常窄的间接能隙，然而它沿沿着不同的k方向变化很大。KKR价带和导带曲率很好地反映了从实验数据估计的有效质量。采用KKR方法结合相干势近似（CPA）研究了Se和Te掺杂CoSb 3的效应以及掺杂对电子态密度的影响.这种方法也被用来显示各种晶体缺陷对纯Se和Te掺杂的CoSb 3的电子结构的影响。
This work presents structural and electron transport properties of Se- and Te-doped CoSb3skutterudites in relation to results of electronic structure calculations performed for this system. The physical quantities were determined from crystal structure studies and measurements of transport coefficients: electrical conductivity, thermal conductivity and Seebeck coefficient as a function of composition and temperature. The electronic structure of CoSb3was calculated using the Korringa–Kohn–Rostoker method with the LDA framework. Dispersion curves E(k) in CoSb3computed for experimental crystallographic parameters exhibit a very narrow indirect energy gap at the Fermi level, which however strongly varies along different k-directions. The KKR valence and conduction band curvatures reflect effective masses estimated from experimental data well. The effect of doping CoSb3with Se and with Te as well as the dopants’ influence on density of electronic states was investigated by the KKR method combined with the coherent potential approximation (CPA). This method was also used to show an impact of various crystal defects on electronic structure in pure Se- and Te-doped CoSb3.