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首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >Thermoelectric properties and electronic structure of p-type Mg_2Si and Mg_2Si_(0.6)Ge_(0.4) compounds doped with Ga
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Thermoelectric properties and electronic structure of p-type Mg_2Si and Mg_2Si_(0.6)Ge_(0.4) compounds doped with Ga

机译：Ga掺杂的p型Mg_2Si和Mg_2Si_（0.6）Ge_（0.4）化合物的热电性质和电子结构

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摘要

Mg_2Si:Ga_x and Mg_2Si_(0.6)Ge_(0.4):Ga_x (x = 0.4% and 0.8%) solid solutions have been synthesized by direct melting in tantalum crucibles and hot pressing. The effect of Ga doping on the thermoelectric properties has also been investigated by measurements of thermopower, electrical resistivity, Hall coefficient and thermal conductivity in temperature range from 300 to 850 K. All samples exhibit a p-type conductivity evidenced by positive sign of both thermopower and Hall coefficient in the investigated temperatures. The maximum value of the dimensionless figure of merit ZT was reached for the Mg_2Si_(0.6)Ge_(0.4):Ga(0.8%) compound at 625 K (ZT～ 0.36). The p-type character of thermoelectric behaviours of Ga-doped Mg_2Si and Mg_2Si_(0.6)Ge_(0.4) compounds well corroborates with the results of electronic structure calculations performed by the Korringa-Kohn-Rostoker method and the coherent potential approximation (KKR-CPA), since Ga diluted in Mg_2Si and Mg_2Si_(0.6)Ge_(0.4) (on Si/Ge site) behaves as hole donor due to the Fermi level shifted to the valence band edge. The onset of large peak of DOS from Ga impurity at the valence band edge, well corroborates with high Seebeck coefficient measured in Ga-doped samples.
机译：Mg_2Si：Ga_x和Mg_2Si_（0.6）Ge_（0.4）：Ga_x（x = 0.4％和0.8％）固溶体是通过在钽坩埚中直接熔融并热压合成的。还通过在300至850 K的温度范围内测量热功率，电阻率，霍尔系数和热导率来研究Ga掺杂对热电性能的影响。所有样品均显示p型电导率，这两种热电势均显示正号和霍尔系数在研究的温度。 Mg_2Si_（0.6）Ge_（0.4）：Ga（0.8％）化合物在625 K时达到无量纲品质因数ZT的最大值（ZT〜0.36）。掺杂Ga的Mg_2Si和Mg_2Si_（0.6）Ge_（0.4）化合物的热电行为的p型特征很好地证实了通过Korringa-Kohn-Rostoker方法进行的电子结构计算以及相干势近似（KKR-CPA ），因为在费米能级移到价带边缘，在Mg_2Si和Mg_2Si_（0.6）Ge_（0.4）（在Si / Ge位置）上稀释的Ga充当空穴供体。在价带边缘，由Ga杂质引起的DOS大峰的出现，充分证实了Ga掺杂样品中测得的高塞贝克系数。

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