Solar energy is the most important type of modern and renewable energies. If it displaces fossil fuels, can bring an end to concerns about finiteness of fuels, environmental pollution caused by fossil fuels, price fluctuations and energy crisis. Among the energy sources, due to the high potential of solar energies in wide areas of the world, it has great importance to researchers. Dye-sensitized solar cells (DSSCs) representation one of the most hopefully is appearing technologies for sunlight-to-electrical energy transformation. In the present research density functional theory and time-dependent semiempirical ZINDO/S (TD-ZINDO/S) methods have been used to investigate two series of triad system containing fullerene, porphyrin (P), and metalloporphyrin (Mp) as a dye sensitizer. In the first series, C₆₀–porphyrin–metalloporphyrin (C₆₀–P–Mp) triad system with M being Mg, Sc, Ti, Mn, Fe, Co, and Zn was investigated and in the second series, Li@C₆₀ replaced with C₆₀ (Li@C₆₀–P–Mp). The influences of the type of metal in the P ring, and insertion of Li in the C₆₀ on the energies of frontier molecular orbital and UV–Vis spectra have been studied. Structural optimizations of triad systems are carried out using the SIESTA package of program and the energy levels and electron density of the highest occupied molecular orbital and the lowest unoccupied molecular orbital, chemical hardness (η), electrophilicity index (ω), and electron accepting power (ω +). Moreover, the light harvesting efficiency was calculated by means of the oscillator strengths, which are obtained by TD-ZINDO/S calculation. Calculation results showed that three complexes Li@C₆₀–P–ScP, Li@C₆₀–P–CoP, Li@C₆₀–P–MnP with low energy gap make these potential triad complexes in photovoltaic applications and are also excellent efficient as DSSC.

中文翻译：

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锂原子包封对理论上太阳电池超分子三元配合物性能的影响

太阳能是现代和可再生能源的最重要类型。如果它替代化石燃料，则可以消除对燃料有限性，化石燃料造成的环境污染，价格波动和能源危机的担忧。在各种能源中，由于世界范围内太阳能的潜力很大，因此对研究人员非常重要。染料敏化太阳能电池（DSSC）代表了最有希望的一种正在出现的将太阳光转化为电能的技术。在本研究中，已使用密度泛函理论和时变半经验ZINDO / S（TD-ZINDO / S）方法来研究包含富勒烯，卟啉（P）和金属卟啉（Mp）作为染料敏化剂的两个三元组体系。在第一个系列中，C ₆₀-卟啉-金属卟啉（C ₆₀ -P-Mp）三元组体系，其中M为Mg，Sc，Ti，Mn，Fe，Co和Zn，在第二系列中，Li @ C ₆₀替换为C ₆₀（Li @ C ₆₀ –P–Mp）。P环中金属类型以及Li插入C _{60中的影响}对前沿分子轨道的能量和UV-Vis光谱进行了研究。使用SIESTA程序包对三重轴系统进行结构优化，并确定最高占据分子轨道和最低未占据分子轨道的能级和电子密度，化学硬度（η），亲电指数（ω）和电子接受能力（ω+）。此外，利用通过TD-ZINDO / S计算获得的振荡器强度来计算光收集效率。计算结果表明，三种具有低能隙的Li @ C ₆₀ –P–ScP，Li @ C ₆₀ –P–CoP，Li @ C ₆₀ –P–MnP配合物使这些潜在的三单元配合物在光伏应用中具有优异的效率。 DSSC。