Improvement electronic and magnetic properties of Cr impurity doped PbSe for optoelectronic devices applications: a first-principles proposal

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 $$\alpha $$ α ferromagnetic and N $$\beta $$ β antiferromagnetic obtained in the mean-field approximation are of the order of 0.551 and $$-0.445$$ - 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