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首页> 外文会议>International Conference on Mathematics and Natural Sciences >Ground and Excited State Properties of High Performance Anthocyanidin Dyes-Sensitized Solar Cells in The Basic Solutions
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Ground and Excited State Properties of High Performance Anthocyanidin Dyes-Sensitized Solar Cells in The Basic Solutions

机译：高效高效的地面和激发状态性质，在基本解决方案中的高效性花青素染料敏化太阳能电池

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The aglycones of anthocyanidin dyes were previously reported to form carbinol pseudobase, cis-chalcone, and trans-chalcone due to the basic levels. The further investigations of ground and excited state properties of the dyes were characterized using density functional theory with PCM(UFF)/B3LYP/6-31+G(d,p) level in the basic solutions. However, to the best of our knowledge, the theoretical investigation of their potential photosensitizers has never been reported before. In this paper, the theoretical photovoltaic properties sensitized by dyes have been successfully investigated including the electron injections, the ground and excited state oxidation potentials, the estimated open circuit voltages, and the light harvesting efficiencies. The results prove that the electronic properties represented by dyes' LUMO-HOMO levels will affect to the photovoltaic performances. Cis-chalcone dye is the best anthocyanidin aglycone dye with the electron injection spontaneity of -1.208 eV, the theoretical open circuit voltage of 1.781 V, and light harvesting efficiency of 56.55% due to the best HOMO-LUMO levels. Moreover, the ethanol solvent slightly contributes to the better cell performance than the water solvent dye because of the better oxidation potential stabilization in the ground state as well as in the excited state. These results are in good agreement with the known experimental report that the aglycones of anthocyanidin dyes in basic solvent are the high potential photosensitizers for dye-sensitized solar cell.
机译：先前，先前据报道了花青素染料的糖基以形成由于碱性水平而形成咔啉伪碱基，顺式螯合酶和反式胆碱。使用基本解决方案中的PCM（UFF）/ B3LYP / 6-31 + G（D，P）水平的密度泛函理论，在染料的地面和激发状态性质的进一步研究表征。然而，据我们所知，以前从未报道过潜在的光敏性光敏剂的理论调查。在本文中，已经成功地研究了染料致敏的理论光伏性能，包括电子喷射，地面和激发状态氧化电位，估计的开路电压和光收割效率。结果证明，染料的Lumo-Homo水平代表的电子特性将影响光伏性能。 CIS-CHALCONE染料是最好的花青素糖苷染料，电子注射自发性为-1.208eV，理论开路电压为1.781 V，而且由于最佳的HOMO-LUMO水平，光收获效率为56.55％。此外，由于在地状态下的氧化潜在稳定以及激发状态下，乙醇溶剂略微有助于更好的细胞性能而不是水溶剂染料。这些结果与已知的实验报告吻合良好的是，碱性溶剂中的花青素染料中的糖基是染料敏化太阳能电池的高潜在光敏剂。

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