Salvato in:
| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| Soggetti: | |
| Accesso online: | https://arxiv.org/abs/2403.09866 |
| Tags: |
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Sommario:
- 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.