Abstract

To produce innovative spintronics components, we are now looking for ferromagnetic semiconductors at room temperature. The aim of this work is to study the electronic structures and the magnetic properties is to trigger ferromagnetism and to improve the band gap of PbSe The study of the electronic structure and the magnetic properties of diluted magnetic semiconductors (DMS) type IV–VI PbSe doped Cr is investigated in detail. Our results are as follows. We then calculated the sp-d exchange couplings between electrons (holes) of the conduction (valence) band and magnetic impurities. The topology of the band structure shows that our material is half metal, which has a direct gap in the minority channel due to the nature of sp–d coupling. The values of N\(\alpha \) ferromagnetic and N\(\beta \) antiferromagnetic obtained in the mean-field approximation are of the order of 0.551 and \(-0.445\) eV respectively. The Thermoelectric Conversion Efficiency focuses on a single dimension parameter, the figure of merit ZT. We have seen that doping with Cr can also have a beneficial effect on thermal conductivity and consequently on ZT. This leads our material among the best compounds to thermoelectric applications.

Graphic abstract

中文翻译：

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改善用于光电子器件应用的掺杂Cr杂质的PbSe的电子和磁性能：第一性原理建议

摘要

为了生产创新的自旋电子器件，我们现在正在寻找室温下的铁磁半导体。这项工作的目的是研究电子结构和磁性能，以触发铁磁性并改善PbSe的带隙。研究掺杂IV-VI型掺杂PbSe的稀磁半导体（DMS）的电子结构和磁性能。对Cr进行了详细的研究。我们的结果如下。然后，我们计算了导带（价）的电子（空穴）与磁性杂质之间的sp-d交换耦合。能带结构的拓扑结构表明，我们的材料是半金属，由于sp–d耦合的性质，其在少数通道中具有直接的间隙。N \（\ alpha \）铁磁和N \（\ beta \）的值在平均场近似中获得的反铁磁分别约为0.551和\（-0.445 \） eV。热电转换效率着重于单一尺寸参数，即品质因数ZT。我们已经看到，Cr的掺杂也可以对热导率产生有益的影响，因此对ZT也可以产生有益的影响。这使我们的材料跻身于热电应用的最佳化合物之列。

图形摘要