Large-scale GW-BSE calculations with N-3 scaling: Excitonic effects in dye-sensitized solar cells

Article

关键词: WANNIER FUNCTIONS;    GREENS-FUNCTION;    APPROXIMATION;    EXCITATIONS;   

DOI  :  10.1103/PhysRevB.95.075415

来源: SCIE

【 摘 要 】

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(N-4) to O(N-3).

【 授权许可】

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