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Ag and Cu doping and their effects on the thermoelectric properties of β-Zn_4Sb_3

机译：Ag和Cu的掺杂及其对β-Zn_4Sb_3热电性能的影响

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摘要

The measurements of electrical resistivity and Seebeck coefficients of Ag- and Cu-doped compounds β-(Zn_(1-x)M_x)_4Sb_3 (M=Ag,Cu; x=0,0.0025,0.005,0.01) were carried out, and the results indicated that both their resistivity and Seebeck coefficients increase first (x ≤ 0.0025 for Ag and x ≤ 0.005 for Cu) and then decrease obviously with further increase in their doping content. Correspondingly, hole concentration behaviors in the opposite way. In terms of the one vacancy-two interstitial Zn atom model: A_(11) BCSb_(10) and two-vacancy-three-interstitial Zn atom model: A_(10)BCDSb_(10) (here A is normal Zn atom and B, C, and D interstitial Zn atoms) proposed by Cargnoni et al. [Chem. Eur. J. 10, 3861 (2004)], first-principles calculations were performed on the occupation options of Ag and Cu atoms in disordered β-Zn_4Sb_3. The results indicated that both Ag and Cu atoms occupy preferentially the Zn vacancies in normal sites. Subsequently, Ag and Cu atoms will substitute for interstitial atoms D (for Ag) and B (for Cu). The calculations also showed that as Ag and Cu atoms fill Zn vacancies they play the role of donors, leading to a decrease in hole concentration; while Ag and Cu atoms replace the interstitial atoms they act as acceptors resulting in an increase in hole concentration, which are in good agreement with the nonmonotonous change behavior in the transport properties and Hall carrier concentrations observed experimentally. In addition, calculations revealed that Cu instead of Ag can also fill the Zn vacancies with smaller volumes and Cu doping nearly always has lower formation energies than Ag, which could give a reasonable explanation for the higher solubility of Cu than that of Ag in β-Zn_4Sb_3.
机译：进行了Ag和Cu掺杂化合物β-（Zn_（1-x）M_x）_4Sb_3（M = Ag，Cu; x = 0,0.0025,0.005,0.01）的电阻率和塞贝克系数的测量，并且结果表明，它们的电阻率和塞贝克系数都先增加（Ag x≤0.0025，Cu x≤0.005），然后随着掺杂量的进一步增加而明显降低。相应地，空穴集中行为则相反。就一个空位二间隙Zn原子模型：A_（11）BCSb_（10）和两个空位三间隙Zn原子模型：A_（10）BCDSb_（10）（这里A是正常的Zn原子而B ，C和D间质Zn原子）由Cargnoni等人提出。 [化学。欧元。 J. 10，3861（2004）]，对无序β-Zn_4Sb_3中Ag和Cu原子的占据选择进行了第一性原理计算。结果表明，Ag和Cu原子均优先占据正常位点的Zn空位。随后，Ag和Cu原子将取代填隙原子D（对于Ag）和B（对于Cu）。计算结果还表明，随着Ag和Cu原子填充Zn的空位，它们发挥了施主的作用，导致空穴浓度降低。当Ag和Cu原子取代间隙原子时，它们充当受体，导致空穴浓度增加，这与实验观察到的传输性质和霍尔载流子浓度的非单调变化行为非常吻合。另外，计算表明，Cu代替Ag也可以填充较小体积的Zn空位，Cu掺杂几乎总是具有比Ag低的形成能，这可以合理解释Cu比Ag在β-中的溶解度高。 Zn_4Sb_3。

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  • 来源
    《Physical review》 |2010年第24期|P.245215.1-245215.10|共10页
  • 作者

    Mian Liu; Xiaoying Qin; Changsong Liu; Lin Pan; Hongxing Xin;

  • 作者单位

    Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031,People's Republic of China;

    rnKey Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031,People's Republic of China;

    rnKey Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031,People's Republic of China;

    rnKey Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031,People's Republic of China;

    rnKey Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031,People's Republic of China;

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  • 正文语种 eng
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  • 关键词

    semiconductor compounds; intermetallic compounds; thermoelectric and thermomagnetic effects; thermoelectric and thermomagnetic effects;

    机译：半导体化合物金属间化合物热电和热磁效应;热电和热磁效应;

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