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Voltage Losses in Organic Solar Cells: Understanding the Contributions of Intramolecular Vibrations to Nonradiative Recombinations

机译:有机太阳能电池中的电压损失:了解分子内振动对非辐射复合的贡献

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The large voltage losses usually encountered in organic solar cells significantly limit the power conversion efficiencies (PCEs) of these devices, with the result that the current highest PCE values in single-junction organic photovoltaic remain smaller than for other solar cell technologies, such as crystalline silicon or perovskite solar cells. In particular, the nonradiative recombinations to the electronic ground state from the lowest-energy charge-transfer (CT) states at the donor-acceptor interfaces in the active layer of organic devices, are responsible for a significant part of the voltage losses. Here, to better comprehend the nonradiative voltage loss mechanisms, a fully quantum-mechanical rate formula is employed within the framework of time-dependent perturbation theory, combined with density functional theory. The objective is to uncover the specific contributions of intramolecular vibrations to the CT-state nonradiative recombinations in several model systems, which include small-molecule and polymer donors as well as fullerene and nonfullerene acceptors.
机译:有机太阳能电池中通常会遇到的大电压损耗极大地限制了这些设备的功率转换效率(PCE),结果,单结有机光伏中当前的最高PCE值仍然小于其他太阳能电池技术(如晶体)硅或钙钛矿太阳能电池。特别地,在有机装置的有源层中的供体-受体界面处,从最低能量的电荷转移(CT)状态到电子基态的非辐射重组是造成电压损失的重要原因。在这里,为了更好地理解非辐射电压损失的机理,在与时间有关的扰动理论的框架内,结合密度泛函理论,采用了一个完全量子力学的速率公式。目的是揭示分子内振动对几种模型系统中CT状态非辐射复合的特定贡献,其中包括小分子和聚合物供体以及富勒烯和非富勒烯受体。

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