Prodhan Suryoday, Soos Zoltán G, Ramasesha S
Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012, India.
Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
J Chem Phys. 2014 Jun 7;140(21):214313. doi: 10.1063/1.4880276.
Engineering the position of the lowest triplet state (T1) relative to the first excited singlet state (S1) is of great importance in improving the efficiencies of organic light emitting diodes and organic photovoltaic cells. We have carried out model exact calculations of substituted polyene chains to understand the factors that affect the energy gap between S1 and T1. The factors studied are backbone dimerisation, different donor-acceptor substitutions, and twisted geometry. The largest system studied is an 18 carbon polyene which spans a Hilbert space of about 991 × 10(6). We show that for reverse intersystem crossing process, the best system involves substituting all carbon sites on one half of the polyene with donors and the other half with acceptors.
设计最低三重态（T1）相对于第一激发单重态（S1）的位置对于提高有机发光二极管和有机光伏电池的效率至关重要。我们对取代多烯链进行了精确的模型计算，以了解影响S1和T1之间能隙的因素。所研究的因素包括主链二聚化、不同的供体-受体取代以及扭曲的几何结构。所研究的最大体系是一个18碳的多烯，其跨越约991×10⁶的希尔伯特空间。我们表明，对于反向系间窜越过程，最佳体系是将多烯一半上的所有碳位点用供体取代，另一半用受体取代。
