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EnglishExcitonic effects due to electron-hole coupling play a fundamental role in renormalizing energy levels in dye sensitized and organic solar cells determining the driving force for electron extraction. We show that first-principles calculations based on many-body perturbation theory within the GW-BSE approach provide a quantitative picture of interfacial excited state energetics in organic dye-sensitized TiO2, delivering a general rule for evaluating relevant energy levels. To perform GW-BSE calculations in such large systems we introduce a scheme based on maximally localized Wannier' s functions. With this method the overall scaling of GW-BSE calculations is reduced from O(N4) to O(N3).
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| Titolo: | Large-scale GW -BSE calculations with N3 scaling: Excitonic effects in dye-sensitized solar cells |
| Autori: | |
| Data di pubblicazione: | 2017 |
| Rivista: | |
| Abstract: | Excitonic effects due to electron-hole coupling play a fundamental role in renormalizing energy levels in dye sensitized and organic solar cells determining the driving force for electron extraction. We show that first-principles calculations based on many-body perturbation theory within the GW-BSE approach provide a quantitative picture of interfacial excited state energetics in organic dye-sensitized TiO2, delivering a general rule for evaluating relevant energy levels. To perform GW-BSE calculations in such large systems we introduce a scheme based on maximally localized Wannier' s functions. With this method the overall scaling of GW-BSE calculations is reduced from O(N4) to O(N3). |
| Handle: | http://hdl.handle.net/11391/1459916 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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