Title : Absorption and emission in organic nanostructures: Theoretical modeling
Abstract:
Multiscale atomistic simulation methods applied to studying exciplexes at the interface between layers of organic molecules in multilayer structures, typical for organic light-emitting diodes and for other devices of organic electronics and photonics are briefly described. Adequate models of a complex system containing excited components and suitable methods for the description of charge and/or excitation transfer are considered. The following steps are briefly discussed: (1) the construction and use of the EFP (Effective Fragment Potentials) approximation for the simulation of environment of luminescent dopants and transport molecules in the layers; (2) the estimation of the accuracy of the obtained results; (3) the creation of a program complex for the construction of the polarized environment using the library of parameters in the EFP approximation; (4) the investigation of the effect of the polarized environment on the positions of triplet and singlet levels of luminescent dopants; (5) the development and improvement of approaches to the calculation and interpretation of absorption spectra of supramolecular systems using hybrid QM/MM methods; (6) a molecular dynamics study of the formation of exciplexes at the interface between two organic semiconducting layers and calculations of their properties by quantum chemical methods; (7) development of force fields for metal-organic complexes for molecular dynamics simulation of such systems; (8) the use of multiconfigurational quantum-chemical calculations of radiative and intersystem crossing constants; (9) studying spin-mixed states of phosphorescent iridium(III) complexes, (10) the mechanism of charge separation in bulk heterojunction organic photovoltaics; (11) application of theoretical methods to molecular organic light-emitting and photovoltaic devices.
