Kim Joo Young, Kim Young Sik
Department of Information Display, Hongik University, Seoul 121-791, Korea.
J Nanosci Nanotechnol. 2012 Jul;12(7):5719-23. doi: 10.1166/jnn.2012.6408.
A new DCM-based organic dye with a heteroleptic dual electron donor was designed and its electronic and optical properties were investigated theoretically for dye-sensitized solar cells (DSSCs). In this study, heteroleptic Dab dye was compared with other homoleptic dyes (Daa and Dbb). To gain insight into the factors responsible for photovoltaic efficiency, density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations of these dyes were conducted. It showed that Dab dye is available as a photovoltaic device from the energy diagram for the TiO2 electrode and the iodide electrolyte. It also showed that although Dab dye produces slightly stronger absorption at above 600 nm, Dbb dye would show a better overall absorption property. Owing to the strong electron density and high proximity of its anchoring carboxylic group to LUMO + 1 and LUMO, however, it is expected that Dab dye with a heteroleptic dual donor will show a competitive performance compared to other dyes with homoleptic dual donors in the conversion efficiency for DSSCs.
设计了一种具有杂配双电子供体的新型基于二氰基甲叉基的有机染料，并对其用于染料敏化太阳能电池（DSSC）的电子和光学性质进行了理论研究。在本研究中，将杂配Dab染料与其他同配染料（Daa和Dbb）进行了比较。为深入了解影响光伏效率的因素，对这些染料进行了密度泛函理论（DFT）和含时密度泛函理论（TDDFT）计算。从TiO2电极和碘化物电解质的能量图来看，Dab染料可作为一种光伏器件。研究还表明，虽然Dab染料在600 nm以上产生的吸收略强，但Dbb染料将表现出更好的整体吸收性能。然而，由于其锚定羧基具有较强的电子密度且与LUMO + 1和LUMO的距离很近，预计具有杂配双供体的Dab染料在DSSC的转换效率方面将比其他具有同配双供体的染料表现出更具竞争力的性能。
