IRIS - Res&Arch Institutional Research Information System - Research & Archive
Anagrafe della Ricerca dell'Università degli Studi di Perugia.
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).
Scheda prodotto non validato
Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo
| 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 l...evels 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 |
File in questo prodotto:
http://hdl.handle.net/11391/1459916
Copyright © 2021