Solar Cells: Ideal Energy-Level Alignment at the ZnO/P3HT Photovoltaic Interface (Adv. Funct. Mater. 24/2012)



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On page 5089, Keian Noori and Feliciano Giustino report a first-principles atomic-scale investigation of the photovoltaic interface between ZnO and poly(3-hexylthiophene) (P3HT). It is shown that the ideal open-circuit voltage of this interface, i.e., the maximum voltage that can be achieved in the absence of defects, is significantly higher than previous estimates. This finding makes ZnO/P3HT blends attractive for nanostructured photovoltaics. The image shows an atomistic model of the ZnO/P3HT interface and the highest occupied molecular orbital of the polymer.