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arXiv · 1603.05427

Large scale GW-BSE calculations with N3 scaling: excitonic effects in dye sensitised solar cells

Margherita Marsili·Edoardo Mosconi·Filippo De Angelis·Paolo Umari
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Abstract

Excitonic effects due to electron-hole coupling play a fundamental role in renormalising energy levels in dye sensitised 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 new scheme based on maximally localized Wannier functions. With this method the overall scaling of GW-BSE calculations is reduced from O(N4) to O(N3).

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Margherita Marsili, Edoardo Mosconi, Filippo De Angelis, Paolo Umari. 2016-08-29. Large scale GW-BSE calculations with N3 scaling: excitonic effects in dye sensitised solar cells. https://doi.org/10.1103/physrevb.95.075415

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