Molecular-Level Exploration of the Structure-Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine/ C60 Organic Photovoltaic System
| Autor: | Barry D. Dunietz, Eitan Geva, Pengzhi Zhang, Margaret S. Cheung, Srijana Bhandari, Huseyin Aksu, Xiang Sun, Buddhadev Maiti, Jacob Tinnin |
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| Rok vydání: | 2020 |
| Předmět: |
Materials science
Structure function Photovoltaic system General Physics and Astronomy chemistry.chemical_element Charge (physics) 02 engineering and technology Electronic structure 021001 nanoscience & nanotechnology 01 natural sciences Acceptor chemistry Chemical physics Transfer (computing) 0103 physical sciences Charge carrier 010306 general physics 0210 nano-technology Boron |
| Zdroj: | Physical Review Applied. 13 |
| ISSN: | 2331-7019 |
| DOI: | 10.1103/physrevapplied.13.054075 |
| Popis: | The arrangement of organic molecules at the donor-acceptor interface in an organic photovoltaic (OPV) cell can have a strong effect on the generation of charge carriers and thereby cell performance. In this paper, we report the molecular-level exploration of the ensemble of interfacial donor-acceptor pair geometries and the charge-transfer (CT) rates to which they give rise. Our approach combines molecular-dynamics simulations, electronic structure calculations, machine learning, and rate theory. This approach is applied to the boron subphthalocyanine chloride (donor) and ${\mathrm{C}}_{60}$ (acceptor) OPV system. We find that the interface is dominated by a previously unreported donor-acceptor pair edge geometry, which contributes significantly to device performance in a manner that depends on the initial conditions. Quantitative relations between the morphology and CT rates are established, which can be used to advance the design of more efficient OPV devices. |
| Databáze: | OpenAIRE |
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