Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307, United States.
J Chem Theory Comput. 2011 Mar 8;7(3):594-601. doi: 10.1021/ct100508y. Epub 2011 Feb 22.
Charge transfer (CT) states and excitons are important in energy conversion processes that occur in organic light emitting devices (OLEDS) and organic solar cells. An ab initio density functional theory (DFT) method for obtaining CT-exciton electronic couplings between CT states and excitons is presented. This method is applied to two organic heterodimers to obtain their CT-exciton coupling and adiabatic energy surfaces near their CT-exciton diabatic surface crossings. The results show that the new method provides a new window into the role of CT states in exciton-exciton transitions within organic semiconductors.
电荷转移 (CT) 态和激子在有机发光器件 (OLEDs) 和有机太阳能电池中发生的能量转换过程中非常重要。本文提出了一种基于从头算密度泛函理论 (DFT) 的方法，用于获得 CT 态和激子之间的 CT-激子电子耦合。该方法应用于两种有机杂二聚体，以获得它们的 CT-激子耦合和在 CT-激子绝热表面交叉附近的绝热能量表面。结果表明，该新方法为 CT 态在有机半导体中的激子-激子跃迁中所扮演的角色提供了一个新的视角。
