Defect Processes in Halogen Doped SnO2

Abstract

In the present study, we performed density functional theory calculations (DFT) to investigate structural changes and their impact on the electronic properties in halogen (F, Cl, Br, and I) doped tin oxide (SnO2). We performed calculations for atoms intercalated either at interstitial or substitutional positions and then calculated the electronic structure and the optical properties of the doped SnO2. In all cases, a reduction in the bandgap value was evident, while gap states were also formed. Furthermore, when we insert these dopants in interstitial and substitutional positions, they all constitute a single acceptor and donor, respectively. This can also be seen in the density of states through the formation of gap states just above the valence band or below the conduction band, respectively. These gap states may contribute to significant changes in the optical and electronic properties of SnO2, thus affecting the metal oxide’s suitability for photovoltaics and photocatalytic devices. In particular, we found that iodine (I) doping of SnO2 induces a high dielectric constant while also reducing the oxide’s bandgap, making it more efficient for light-harvesting applications.