Applied Photovoltaic Center, College of Engineering, South Dakota State University, Brookings, SD 57007, USA.
J Mol Model. 2012 Aug;18(8):3657-67. doi: 10.1007/s00894-012-1378-3. Epub 2012 Feb 23.
Organic material with high intensity of two-photon absorption (TPA) induced fluorescence can be used as the frequency up-converter materials for improving efficiency of the solar cells. In this work, the organic molecular structures were designed by symmetrically grafting two elongated conjugated linkers on a conjugated core and then adding donor groups at both terminals. Fluorene derivatives as a core acceptor, phenylethynyl as the conjugated linker and diphenylamino or methyl-9H-carbozole as the donor end groups were selected. Quantum mechanical modeling techniques were applied to investigate the molecular electronic structure and properties. Absorption properties of these novel π-conjugated organic molecules were studied. The TPA cross-sections of these derivatives were calculated using few-states models, respectively. The effects of donor and acceptor groups on the TPA behaviors of these designed molecules were investigated. The up-conversion efficiency of designed molecules was also calculated.
具有高强度双光子吸收（TPA）诱导荧光的有机材料可用作上转换材料，以提高太阳能电池的效率。在这项工作中，通过在共轭核上对称地嫁接两个伸长的共轭键合，然后在两端添加供体基团，设计了有机分子结构。芴衍生物作为核受体，苯乙炔基作为共轭键合，二苯胺基或甲基-9H-咔唑作为供体端基。应用量子力学建模技术研究了分子的电子结构和性质。研究了这些新型π共轭有机分子的吸收特性。分别使用少体模型计算了这些衍生物的 TPA 截面。研究了供体和受体基团对这些设计分子 TPA 行为的影响。还计算了设计分子的上转换效率。
