Increases in the Charge Separation Barrier in Organic Solar Cells Due to Delocalization,The Journal of Physical Chemistry Letters

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Increases in the Charge Separation Barrier in Organic Solar Cells Due to Delocalization
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2018-03-01 00:00:00 , DOI: 10.1021/acs.jpclett.8b00292
Adam Gluchowski ₁ , Katherine L. G. Gray ₁ , Samantha N. Hood ₁ , Ivan Kassal ₂

Affiliation

Because of the low dielectric constant, charges in organic solar cells must overcome a strong Coulomb attraction in order to separate. It has been widely argued that intermolecular delocalization would assist charge separation by increasing the effective initial electron–hole separation in a charge-transfer state, thus decreasing their barrier to separation. Here we show that this is not the case: including more than a small amount of delocalization in models of organic solar cells leads to an increase in the free-energy barrier to charge separation. Therefore, if delocalization were to improve the charge separation efficiency, it would have to do so through nonequilibrium kinetic effects that are not captured by a thermodynamic treatment of the barrier height.

中文翻译：

由于离域而导致有机太阳能电池中电荷分离势垒的增加

由于介电常数低，有机太阳能电池中的电荷必须克服强烈的库仑吸引才能分离。广泛争论的是，分子间离域化将通过在电荷转移状态下增加有效的初始电子-空穴分离，从而减小其分离障碍，来辅助电荷分离。在这里，我们证明情况并非如此：在有机太阳能电池的模型中包含多于少量的离域会导致电荷分离的自由能垒增加。因此，如果离域是为了提高电荷分离效率，则必须通过势垒高度的热力学处理无法捕获的非平衡动力学效应来实现。

更新日期：2018-03-01

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