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

Velardo Arnalia; Borrelli Raffaele; Capobianco Amedeo; La Rocca Mario Vincenzo; Peluso Andrea

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

机译：有机太阳能电池中电荷解离和电荷复合过程的第一原理分析

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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's generating function method for evaluating the Franck-Condon 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.

机译：从第一原理已经获得了在本体异质结太阳能电池中用作施主的一类小有机分子的电荷分离和电荷重组过程的速率。已经使用费米黄金法则和久保的生成函数方法来评估状态的弗兰克-康登加权态密度，并在密度泛函理论水平上计算了平衡几何，振动频率和正态模。对比分析表明，性能最高的供体染料表现出最高的光致电子转移步骤速率。

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《The journal of physical chemistry, C. Nanomaterials and interfaces》 |2015年第33期|共7页
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Velardo Arnalia; Borrelli Raffaele; Capobianco Amedeo; La Rocca Mario Vincenzo; Peluso Andrea;
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2. First Principle Analysis of Charge Dissociation and Charge Recombination Processes in Organic Solar Cells [J] . Velardo Arnalia, Borrelli Raffaele, Capobianco Amedeo, The journal of physical chemistry, C. Nanomaterials and interfaces . 2015,第33期

机译：有机太阳能电池中电荷解离和电荷复合过程的第一原理分析
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First Principle Analysis of Charge Dissociation and Charge Recombination Processes in Organic Solar Cells

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