Defect Processes in Halogen Doped SnO<sub>2</sub>
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 (SnO<sub>2</sub>). We performed calculations for atoms intercalated either at inte...
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MDPI AG
2021-01-01
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| Series: | Applied Sciences |
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| Online Access: | https://www.mdpi.com/2076-3417/11/2/551 |
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| author | Petros-Panagis Filippatos Nikolaos Kelaidis Maria Vasilopoulou Dimitris Davazoglou Alexander Chroneos |
| author_facet | Petros-Panagis Filippatos Nikolaos Kelaidis Maria Vasilopoulou Dimitris Davazoglou Alexander Chroneos |
| author_sort | Petros-Panagis Filippatos |
| collection | DOAJ |
| description | 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 (SnO<sub>2</sub>). 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 SnO<sub>2</sub>. 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 SnO<sub>2</sub>, thus affecting the metal oxide’s suitability for photovoltaics and photocatalytic devices. In particular, we found that iodine (I) doping of SnO<sub>2</sub> induces a high dielectric constant while also reducing the oxide’s bandgap, making it more efficient for light-harvesting applications. |
| first_indexed | 2024-03-09T05:38:37Z |
| format | Article |
| id | doaj.art-031dd344aff74ccb8384c507d766ace7 |
| institution | Directory Open Access Journal |
| issn | 2076-3417 |
| language | English |
| last_indexed | 2024-03-09T05:38:37Z |
| publishDate | 2021-01-01 |
| publisher | MDPI AG |
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| spelling | doaj.art-031dd344aff74ccb8384c507d766ace72023-12-03T12:26:32ZengMDPI AGApplied Sciences2076-34172021-01-0111255110.3390/app11020551Defect Processes in Halogen Doped SnO<sub>2</sub>Petros-Panagis Filippatos0Nikolaos Kelaidis1Maria Vasilopoulou2Dimitris Davazoglou3Alexander Chroneos4Institute of Nanoscience and Nanotechnology (INN), National Center for Scientific Research Demokritos, 15341 Agia Paraskevi, GR-11635 Athens, GreeceFaculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UKInstitute of Nanoscience and Nanotechnology (INN), National Center for Scientific Research Demokritos, 15341 Agia Paraskevi, GR-11635 Athens, GreeceInstitute of Nanoscience and Nanotechnology (INN), National Center for Scientific Research Demokritos, 15341 Agia Paraskevi, GR-11635 Athens, GreeceFaculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UKIn 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 (SnO<sub>2</sub>). 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 SnO<sub>2</sub>. 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 SnO<sub>2</sub>, thus affecting the metal oxide’s suitability for photovoltaics and photocatalytic devices. In particular, we found that iodine (I) doping of SnO<sub>2</sub> induces a high dielectric constant while also reducing the oxide’s bandgap, making it more efficient for light-harvesting applications.https://www.mdpi.com/2076-3417/11/2/551halogensdopingSnO<sub>2</sub>electrical propertiesoptical properties |
| spellingShingle | Petros-Panagis Filippatos Nikolaos Kelaidis Maria Vasilopoulou Dimitris Davazoglou Alexander Chroneos Defect Processes in Halogen Doped SnO<sub>2</sub> Applied Sciences halogens doping SnO<sub>2</sub> electrical properties optical properties |
| title | Defect Processes in Halogen Doped SnO<sub>2</sub> |
| title_full | Defect Processes in Halogen Doped SnO<sub>2</sub> |
| title_fullStr | Defect Processes in Halogen Doped SnO<sub>2</sub> |
| title_full_unstemmed | Defect Processes in Halogen Doped SnO<sub>2</sub> |
| title_short | Defect Processes in Halogen Doped SnO<sub>2</sub> |
| title_sort | defect processes in halogen doped sno sub 2 sub |
| topic | halogens doping SnO<sub>2</sub> electrical properties optical properties |
| url | https://www.mdpi.com/2076-3417/11/2/551 |
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