Electronic, magnetic, optical and thermoelectric properties of co-doped Sn 1-2 x Mn x A x O 2 (A = Mo, Tc): a first principles insight.

The electronic, magnetic, optical and thermoelectric (TE) properties of Sn 1-2 x Mn x A x O 2 (A = Mo/Tc) have been examined using density functional theory (DFT) based on the FP-LAPW approach. The results suggested that all the doped compounds show a half-metallic ferromagnet property with a 100% spin polarization at the Fermi level within GGA and mBJ. Moreover, doping SnO 2 with double impurities reduces the bandgap. The reduced bandgaps are the result of impurity states which arise due to the Mn and Mo/Tc doping, leading to the shifts of the minima of the conduction band towards the Fermi energy caused by substantial hybridization between transition metals 3d-4d and O-2p states. Also, the (Mn, Mo) co-doped SnO 2 system exhibits a ferromagnetic ground state which may be explained by the Zener double exchange mechanism. While the mechanism that controls the ferromagnetism in the (Mn, Tc) co-doped SnO 2 system is p-d hybridization. Therefore, the role of this study is to illustrate the fact that half-metallic ferromagnet material is a good absorber of sunlight (visible range) and couples to give a combined effect of spintronics with optronics. Our analysis shows that Sn 1-2 x Mn x Mo x O 2 and Sn 1-2 x Mn x Tc x O 2 are more capable of absorbing sunlight in the visible range compared to pristine SnO 2 . In addition, we report a significant result for the thermoelectric efficiency ZT of ∼0.114 and ∼0.11 for Sn 1-2 x Mn x Mo x O 2 and Sn 1-2 x Mn x Tc x O 2 , respectively. Thus, the coupling of these magnetic, optical, and thermoelectric properties in (Mn, A = Mo or Tc) co-doped SnO 2 can predict that these materials are suitable for optoelectronic and thermoelectric systems.