First Principle Analysis of Charge Dissociation and Charge Recombination Processes in Organic Solar Cells

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• 作者：Amalia Velardo ; Raffaele Borrelli ; Amedeo Capobianco ; Mario Vincenzo La Rocca ; Andrea Peluso
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：August 20, 2015
• 年：2015
• 卷：119
• 期：33
• 页码：18870-18876
• 全文大小：422K
• ISSN：1932-7455

文摘

The rates of charge separation and charge recombination processes for a class of small organic molecules employed as donors in bulk heterojunction solar cells have been obtained from first principles. The Fermi Golden Rule and Kubo鈥檚 generating function method for evaluating the Franck鈥揅ondon weighted densities of states have been employed, with equilibrium geometries, vibrational frequencies, and normal modes computed at density functional theory level. The comparative analysis shows that the most performing donor dye exhibits the highest rate of the photoinduced electron transfer step.