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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Theoretical Study of the Organic Photovoltaic Electron Acceptor PCBM: Morphology, Electronic Structure, and Charge Localization
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Theoretical Study of the Organic Photovoltaic Electron Acceptor PCBM: Morphology, Electronic Structure, and Charge Localization

机译：有机光伏电子受体PCBM的理论研究：形态，电子结构和电荷定位

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The electronic structure of the lowest unoccupied orbitals of [6,6]-phenyl-C_(61)-butyric acid methyl ester (PCBM) is computed using a combination of classical molecular dynamics simulations (used to determine the morphology) and approximate quantum chemical calculations (used to determine the energy spectrum and localization length). The time-dependent coupling between localized states and the electron-vibration coupling is also computed. The results show that PCBM possesses an unusual distribution of localized and delocalized states, both thermally accessible at room temperature, which cannot be mapped into standard models of transport in disordered media. The coupling between these states is found to be tpo strong for simple perturbative treatments. At the same time, the local electron-vibration coupling, dominated by high frequency modes, is too weak to allow the formation of localized small polarons, as the zero point energy is above the barrier for electron hopping.
机译：结合经典分子动力学模拟（用于确定形态）和近似量子化学，计算出[6,6]-苯基-C_（61）-丁酸甲酯（PCBM）的最低未占据轨道的电子结构计算（用于确定能谱和定位长度）。还计算了局部状态与电子振动耦合之间的时间相关耦合。结果表明，PCBM具有局部和非局部状态的异常分布，它们在室温下均可热访问，无法映射到无序介质中的标准运输模型中。对于简单的扰动治疗，发现这些状态之间的耦合性很强。同时，由高频模式控制的局部电子振动耦合太弱而不能形成局部的小极化子，因为零点能量高于电子跳跃的势垒。

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