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 VO and Sn vacancy noted as VSn) co-doped SnO2 systems within the GGA + U framework. The results indicate that the co-doped systems (especially the Sn15FeFO30 system in the presence of VO) exhibit ferromagnetism and have the lower formation energy than other doped systems. 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 SnO2-TCO films. © 2022 Elsevier B.V.