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).

Large-scale GW -BSE calculations with N3 scaling: Excitonic effects in dye-sensitized solar cells

Mosconi E.;De Angelis F.;
2017

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).
2017
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11391/1459916
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