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首页> 外文期刊>Quantum Matter >Screening of Covalently Bonded Porphyrin-Fullerene Dyads for Use in Dye Sensitized Solar Cells
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Screening of Covalently Bonded Porphyrin-Fullerene Dyads for Use in Dye Sensitized Solar Cells

机译：用于染料敏化太阳能电池的共价键卟啉-富勒烯二元化合物的筛选

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Ab initio molecular electronic structure computations have been performed employing DFT and TD-DFT methodologies to optimize the performance of two types of DSSCs. This was done by tuning the frontier orbital energy gaps, adding low cost transition metal atoms (Zn, Ni, Fe, Ti) to the porphyrin donor, and strongly activating electron donating groups (NMe_2) to the fullerene acceptor. The results reveal that cell efficiency has been significantly enhanced by metal functionalization of the donor, and the electron donating capabilitiy of the acceptor. While Ti-porphyrin was found to be the most efficient dye sensitizer for DSSCs based on porphyrin donors and substituted fullerene acceptors, Fe-porphyrin was found to be the most efficient sensitizer for DSSCs based on porphyrin donors and a series of oxide semiconductor acceptors. Fe dye can sensitize several oxide semiconductor acceptors in [Co(dmb)_3]~(n+) redox electrolyte, and cell efficiencies of Ti dyads can exceed (4.8%). The metal atoms and the electron donating groups facilitate rapid electron injection from the donor moiety to the acceptor moiety and narrow the band gaps of both of the donors and acceptors so that the density of states near the Fermi levels scales linearly with the photovoltaic conversion efficiency. The introduction of low cost Fe and Ti to the free base porphyrin leads to more active non linear optical performance, stronger response to the external electric field, and induces higher photo-to-current conversion efficiency. Fe and Ti also red shift the electronic absorption bands of the free base porphyrin, and make it a potential candidate for harvesting light in the entire region of solar spectrum.
机译：从头算起的分子电子结构计算已采用DFT和TD-DFT方法进行，以优化两种DSSC的性能。这是通过调整前沿轨道的能隙，向卟啉供体中添加低成本的过渡金属原子（Zn，Ni，Fe，Ti）以及将富集电子的基团（NMe_2）强烈活化至富勒烯受体来完成的。结果表明，通过供体的金属官能化和受体的给电子能力，显着提高了电池效率。尽管发现钛卟啉是基于卟啉供体和取代的富勒烯受体的DSSC最有效的染料敏化剂，但发现Fe卟啉是基于卟啉供体和一系列氧化物半导体受体的DSSC最有效的敏化剂。 Fe染料可以使[Co（dmb）_3]〜（n +）氧化还原电解质中的几种氧化物半导体受体敏感，而Ti二元化合物的电池效率可以超过（4.8％）。金属原子和电子给体基团促进了电子从供体部分到受体部分的快速注入，并缩小了供体和受体的带隙，使得费米能级附近的态密度与光电转换效率成线性比例。将低成本的Fe和Ti引入到游离碱卟啉中会导致更活跃的非线性光学性能，对外部电场的响应更强，并产生更高的光电流转换效率。 Fe和Ti还会使游离碱卟啉的电子吸收带发生红移，使其成为在整个太阳光谱范围内收集光的潜在候选者。

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