Interface-induced band bending and charge separation in all-organic ZnPc/F$_x$ZnPc heterostructures
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arXiv
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| Auteurs principaux: | , , , |
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| Format: | Preprint |
| Publié: |
2026
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| _version_ | 1866908750211710976 |
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| author | Amos, Stephanie Fuller, Neno Chan, Wai-Lun Peelaers, Hartwin |
| author_facet | Amos, Stephanie Fuller, Neno Chan, Wai-Lun Peelaers, Hartwin |
| contents | Organic semiconductors are attractive building blocks for electronic devices due to their low cost and flexibility. Furthermore, heterostructures with type-II band alignments can efficiently separate photogenerated charges via a charge transfer and separation process.
Here, we use density functional theory (DFT) to investigate model interfaces formed by zinc phthalocyanine (ZnPc) and its fluorinated derivatives (F$_8$ZnPc and F$_{16}$ZnPc). We demonstrate that these interfaces not only exhibit a type-II band offset, but also band bending. The band bending causes both the LUMO and HOMO states to localize away from the interface. Therefore, the band bending creates a strong driving force for charge separation. We used ultraviolet photoemission spectroscopy (UPS) to experimentally confirm this predicted band bending. The wavefunction envelopes of vertically-stacked molecules resemble particle-in-a-box states, but this shape is lost when the molecules are staggered.
These results elucidate how interface-induced band bending facilitates charge separation in all-organic heterostructures and suggest a design pathway toward improved performance in organic photovoltaic devices. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2601_03167 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Interface-induced band bending and charge separation in all-organic ZnPc/F$_x$ZnPc heterostructures Amos, Stephanie Fuller, Neno Chan, Wai-Lun Peelaers, Hartwin Materials Science Organic semiconductors are attractive building blocks for electronic devices due to their low cost and flexibility. Furthermore, heterostructures with type-II band alignments can efficiently separate photogenerated charges via a charge transfer and separation process. Here, we use density functional theory (DFT) to investigate model interfaces formed by zinc phthalocyanine (ZnPc) and its fluorinated derivatives (F$_8$ZnPc and F$_{16}$ZnPc). We demonstrate that these interfaces not only exhibit a type-II band offset, but also band bending. The band bending causes both the LUMO and HOMO states to localize away from the interface. Therefore, the band bending creates a strong driving force for charge separation. We used ultraviolet photoemission spectroscopy (UPS) to experimentally confirm this predicted band bending. The wavefunction envelopes of vertically-stacked molecules resemble particle-in-a-box states, but this shape is lost when the molecules are staggered. These results elucidate how interface-induced band bending facilitates charge separation in all-organic heterostructures and suggest a design pathway toward improved performance in organic photovoltaic devices. |
| title | Interface-induced band bending and charge separation in all-organic ZnPc/F$_x$ZnPc heterostructures |
| topic | Materials Science |
| url | https://arxiv.org/abs/2601.03167 |