EUROPEAN CONGRESS AND EXHIBITION ON ADVANCED MATERIALS AND PROCESSES - EUROMAT 2021

In the present work, we use density functional theory to investigate the structural, optical and electronic properties of fluorine doped tin dioxide (F:SnO2). We performed hybrid calculations for defects intercalated either at interstitial or substitutional sites and we predicted the effect of vacancies and charge to their properties. The obtained lattice parameters and band gap of pure and doped SnO2 by the PBE0 functional are in a good agreement with the experimental values. In all cases, a reduction to the band gap is evident, while gap energy states are also created. These states may contribute to important changes in the electronic and optical properties of SnO2 and can be beneficial for the oxide’s suitability for photovoltaics or photocatalytic applications. Lastly, we discuss the application of pure and doped tin dioxide to gas sensor devices.

Acknowledgment: P.-P.F.is grateful for LRF ICON funding from the Lloyd’s Register Foundation charitable foundation for helping to protect life and property by supporting engineering-related education, public engagement, and the application of research. A.C. acknowledges support from the European Union’s H2020 Programme under grant agreement no. 824072- HARVESTORE and N.K from HFRI 2D-TOP 435