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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Examination of Tethered Porphyrin, Chlorin, and Bacteriochlorin Molecules in Mesoporous Metal-Oxide Solar Cells
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Examination of Tethered Porphyrin, Chlorin, and Bacteriochlorin Molecules in Mesoporous Metal-Oxide Solar Cells

机译：介孔金属氧化物太阳能电池中的卟啉，氯和细菌氯分子的检测

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The performance of five tetrapyrrole molecules as sensitizers in regenerative solar cells was evaluated. The tetrapyrroles form two sets. One set contains three meso-substituted porphyrins that differ only in the nature of their surface-binding tether: isophthalic acid, ethynylisophthalic acid, or cyanoacrylic acid. The other set includes the ethynylisophthalic acid tether attached to porphyrin, chlorin, and bacteriochlorin macrocycles, which contain zero, one, and two saturated pyrrole rings, respectively. Incident photon-to-current efficiency was measured for each sensitizer loaded onto a mesoporous TiO2 semitransparent electrode in a solar cell. The porphyrin bearing the cyanoacrylic acid tether gives the largest peak and integrated (350-900 nm) photocurrent density of the five tetrapyrrole molecules. For this sensitizer, a quasi-monochromatic power conversion efficiency of 21% was obtained at the Soret maximum (450 nm), along with a fill factor of 0.69. To elucidate the molecular origins of the effects of tether and macrocycle reduction on photocurrent production, the measured redox potentials and optical absorption spectra were analyzed in terms of the characteristics (energies and electron-density distributions) of the frontier molecular orbitals obtained from density functional theory calculations. Additionally, first-principle simulations were performed for the production of photocurrent by hypothetical planar and actual mesoporous films of each sensitizer under AM 1.5 solar irradiation. Collectively, the findings give fundamental insights into the factors that govern the observed differences in photocurrent production characteristics for the five tetrapyrrole sensitizers. In addition, the results provide a framework for further tuning of the properties of these molecules and related sensitizers to enhance solar-cell performance.
机译：评价了在再生太阳能电池中五个吡咯分子作为敏化剂的性能。四吡咯形成两组。一组包含三种内消旋取代的卟啉，它们之间的区别仅在于它们的表面结合束带的性质不同：间苯二甲酸，乙炔基间苯二甲酸或氰基丙烯酸。另一组包括连接至卟啉，二氢卟酚和细菌二氢卟啉大环的乙炔基间苯二甲酸系链，它们分别包含零个，一个和两个饱和的吡咯环。对装入太阳能电池中介孔TiO2半透明电极上的每种敏化剂，测量入射光子-电流效率。带有氰基丙烯酸系链的卟啉在五个四吡咯分子中产生了最大的峰值和积分的（350-900 nm）光电流密度。对于这种敏化剂，在Soret最大值（450 nm）处获得的准单色功率转换效率为21％，填充因子为0.69。为了阐明束缚和大环还原对光电流产生的影响的分子起源，根据从密度泛函理论获得的前沿分子轨道的特征（能量和电子密度分布），分析了测得的氧化还原电势和光吸收光谱计算。另外，进行了第一原理模拟，以在AM 1.5太阳辐射下通过假设的每个增感剂的平面和实际介孔膜产生光电流。总的来说，这些发现提供了基本的见解，这些因素决定了所观察到的五种四吡咯敏化剂在光电流产生特性上的差异。另外，结果提供了进一步调节这些分子和相关敏化剂的性质以增强太阳能电池性能的框架。

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