论文标题
关于十六世纪和核心修饰的六边形蛋白的非线性光学特性的计算研究
Computational investigation on non-linear optical properties of hexaphyrin and core modified hexaphyrins
论文作者
论文摘要
扩展的基于卟啉（六边形蛋白）敏化剂在染料敏化的太阳能电池（DSSC）中的出色光收集特征，这是有希望的。我们使用时间依赖性密度功能理论计算了六角蛋白和核心修饰的六边形蛋白结构，计算出扩展的卟啉（EPS）的低覆盖激发。我们的计算表明EPS（六边形蛋白和核心修饰的六边形蛋白）具有广泛的吸收带，可用于收集太阳光谱的可见和近红外区域。这里研究的所有EPS都满足了单线裂变（SF）的能量状况。 SF是在单个连接太阳能电池中可以克服冲击利Quiesser（SQ）（33 \％）的理论极限的过程。使用耦合的扰动Hartree-fock方法计算的非线性光学特性，例如第一个超极化性$β$和二阶超极化性$γ$。从二阶NLO属性中，我们进行了简化的四波混合（DFWM）组件（$γ^{（2）}（ - ω;ω;ω;ω，ω，-Ω$）），最后计算了这些EPS的二次非线性折射率。计算表明，EPS作为光电应用的有机染料有希望，对高效率DSSC有用，并且对于潜在的NLO材料也有用，因为它们的超极化性表现出较高的非线性。
Expanded porphyrin-based (Hexaphyrins) sensitizers are promising due to their excellent light harvesting feature in dye-sensitized solar cell (DSSC). We calculated the low-lying excitations of expanded porphyrins (EPs) as hexaphyrin and core modified hexaphyrin structures using Time-Dependent Density Functional Theory. Our calculation showed the EPs (both hexaphyrin and core modified hexaphyrin) have broad range of absorption band suitable for harvesting the visible and near infrared region of solar spectrum. All EPs studied here satisfy the energy condition of singlet fission (SF). SF is the process in which the theoretical limit of Shockley-Quiesser (SQ) (33\%) can be overcome in single junction solar cell. The non-linear optical properties like first hyper polarizability $β$ and second order hyper polarizability $γ$ were calculated using coupled perturbed Hartree-Fock approach. From the second order NLO properties we carried out degenerate four wave mixing (DFWM) component ($γ^{(2)}(-ω;ω,ω,-ω$)) and finally quadratic non linear refractive indices of these EPs are calculated. Calculation showed EPs are promising as organic dye for the opto-electronic applications and useful for high efficiency DSSC and also useful for potential NLO materials as their hyper polarizabilities showed higher order non linearities.
