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Design of two-photon molecular tandem architectures for solar cells by ab initio theory

机译:从头算理论设计太阳能电池双光子分子串联结构

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摘要

An extensive database of spectroscopic properties of molecules from ab initio calculations is used to design molecular complexes for use in tandem solar cells that convert two photons into a single electron-hole pair, thereby increasing the output voltage while covering a wider spectral range. Three different architectures are considered: the first two involve a complex consisting of two dye molecules with appropriately matched frontier orbitals, connected by a molecular diode. Optimized combinations of dye molecules are determined by taking advantage of our computational database of the structural and energetic properties of several thousand porphyrin dyes. The third design is a molecular analogy of the intermediate band solar cell, and involves a single dye molecule with strong intersystem crossing to ensure a long lifetime of the intermediate state. Based on the calculated energy levels and molecular orbitals, energy diagrams are presented for the individual steps in the operation of such tandem solar cells. We find that theoretical open circuit voltages of up to 1.8 V can be achieved using these tandem designs. Questions about the practical implementation of prototypical devices, such as the synthesis of the tandem molecules and potential loss mechanisms, are addressed.
机译:从头算出的分子光谱性质的广泛数据库可用于设计用于串联太阳能电池的分子配合物,该配合物可将两个光子转换为单个电子-空穴对,从而在覆盖更宽光谱范围的同时提高输出电压。考虑了三种不同的体系结构:前两种涉及由两个染料分子组成的复合物,该染料分子具有通过分子二极管连接的适当匹配的边界轨道。利用我们对数千种卟啉染料的结构和能量特性的计算数据库,可以确定染料分子的最佳组合。第三种设计是中带太阳能电池的分子模拟,涉及单个染料分子,具有强烈的系统间交叉,以确保中间状态的长寿命。基于计算出的能级和分子轨道,给出了此类串联太阳能电池操作中各个步骤的能级图。我们发现,使用这些串联设计可以实现高达1.8 V的理论开路电压。解决了有关原型设备的实际实现的问题,例如串联分子的合成和潜在的丢失机制。

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