| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Chroneos, Alexander
University of Thessaly
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (13/13 displayed)
- 2024Using the Bond Valence Sum Model to calculate Li-diffusion pathways in Silicene with MgX2 (X=Cl, Br, I) substrates
- 2023Efficient and Stable Air-Processed Ternary Organic Solar Cells Incorporating Gallium-Porphyrin as an Electron Cascade Material.
- 2023A density functional theory study of the CiN and the CiNOi complexes in siliconcitations
- 2022DFT insights into the electronic structure, mechanical behaviour, lattice dynamics and defect processes in the first Sc-based MAX phase Sc2SnCcitations
- 2022Carbon Nanodots as Electron Transport Materials in Organic Light Emitting Diodes and Solar Cells.
- 2022Core–shell carbon-polymer quantum dot passivation for near infrared perovskite light emitting diodescitations
- 2021Defect processes in halogen doped SnO2citations
- 2020The interstitial carbon–dioxygen center in irradiated siliconcitations
- 2019Impact of local composition on the energetics of E-centres in Si1−xGex alloyscitations
- 2019Engineering Transport in Manganites by Tuning Local Nonstoichiometry in Grain Boundariescitations
- 2018Smartphones as an integrated platform for monitoring driver behaviour: The role of sensor fusion and connectivitycitations
- 2017M3AlC2 MAX phases for nuclear applications
- 2017Defect processes of Ti3AC2 MAX phases: Insights from atomistic modelling
Places of action
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article
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.