Title : Theoretical modeling in organic nanophotonic
Abstract:
Multiscale atomistic simulation methods are applied to studying excited molecules in organic materials and their interaction with neighboring molecules. The formation of exciplexes at the interface between layers of organic molecules in multilayer structures, typical for organic light-emitting diodes (OLEDs) and for photovoltaics, makes an important contribution to the emission spectra. 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 library of parameters of the EFP (effective fragment potentials) for the simulation of environment of luminescent dopants and transport molecules in the layers.
(2) The creation of a program complex for the construction of the polarized environment using the library of parameters in the EFP approximation.
(3) The investigation of the effect of the polarized environment on the positions of triplet and singlet levels of luminescent dopants.
(4) 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.
(5) The development of force fields for molecular dynamics simulation of metal-organic complexes.
(6) The use of multiconfigurational quantum-chemical methods for the calculations of radiative and intersystem crossing constants.
(7) A study of spin-mixed states of phosphorescent iridium(III) complexes.
(8) The mechanism of charge separation in bulk heterojunction organic photovoltaics.
(9) Application of theoretical methods to molecular organic light-emitting and photovoltaic devices.
Keywords: Effective fragment potentials; Luminescent dopants; Interface.
