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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2403.09866 |
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| _version_ | 1866911798519660544 |
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| author | Asadinamin, Mona Živkovic, Aleksandar De Leeuw, Nora H. Lewis, Steven P. |
| author_facet | Asadinamin, Mona Živkovic, Aleksandar De Leeuw, Nora H. Lewis, Steven P. |
| contents | Photocatalysis, a promising solution for environmental challenges, relies on the generation and utilization of photogenerated charge carriers within photocatalysts. However, recombination of these carriers often limits efficiency. Heterostructures, especially Cu2O/TiO2, have emerged as effective solutions to enhance charge separation. This study systematically explores the effect of interfacial morphologies on the band bending within Cu2O/TiO2 anatase heterostructures, employing density functional theory (DFT). Through this study, eight distinct interfaces are identified and analyzed, revealing a consistent staggered-type band alignment. Despite variations in band edge positions, a systematic charge transfer from Cu2O to TiO2 is observed across all interfaces. The proposed band bending configurations would suggest enhanced charge separation and photocatalytic activity under ultraviolet illumination due to a Z-scheme configuration. This theoretical investigation provides valuable insights into the interplay between interfacial morphology, band bending, and charge transfer, for advancing the understanding of fundamental electronic mechanisms in heterostructures. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2403_09866 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | The Role of Interfacial Morphology in Cu2O/TiO2 and Band Bending: Insights from Density Functional Theory Asadinamin, Mona Živkovic, Aleksandar De Leeuw, Nora H. Lewis, Steven P. Materials Science Computational Physics Photocatalysis, a promising solution for environmental challenges, relies on the generation and utilization of photogenerated charge carriers within photocatalysts. However, recombination of these carriers often limits efficiency. Heterostructures, especially Cu2O/TiO2, have emerged as effective solutions to enhance charge separation. This study systematically explores the effect of interfacial morphologies on the band bending within Cu2O/TiO2 anatase heterostructures, employing density functional theory (DFT). Through this study, eight distinct interfaces are identified and analyzed, revealing a consistent staggered-type band alignment. Despite variations in band edge positions, a systematic charge transfer from Cu2O to TiO2 is observed across all interfaces. The proposed band bending configurations would suggest enhanced charge separation and photocatalytic activity under ultraviolet illumination due to a Z-scheme configuration. This theoretical investigation provides valuable insights into the interplay between interfacial morphology, band bending, and charge transfer, for advancing the understanding of fundamental electronic mechanisms in heterostructures. |
| title | The Role of Interfacial Morphology in Cu2O/TiO2 and Band Bending: Insights from Density Functional Theory |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2403.09866 |