Effect of Co-Doping and Defects on Electronic, Magnetic, and Optical Properties in Sno2 : A First-Principles Study

We explore the electronic structure, as well as the magnetic and optical properties of (Fe, F) and defects (O vacancy noted as V O and Sn vacancy noted as V Sn ) co-doped SnO 2 systems within the GGA + U framework. The results indicate that the co-doped systems (especially the Sn 15 FeFO 30 system in the presence of V O exhibit ferromagnetism and have the lower formation energy than pure SnO 2 . The bandgap of the co-doped system is diminished and the optical absorption edge is red-shifted. Moreover, the (Fe, F) co-doped system has a high optical transmittance. This study offers an important guide for modification by co-doping to improve the magnetic optical performance of SnO 2 -TCO films