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 and for other devices of organic electronics and photonics, makes an important contribution to their emission spectrum. Adequate models of a complex system containing excited components and suitable methods for the description of charge and/or excitation transfer are considered. These following steps are briefly discussed: (1) the construction and use of the library of parameters 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.
Audience take away:
- The audience will become familiarized with methods of atomistic simulations; with theoretical description of the formation and properties of exciplexes; with theoretical description of effects of environment on a molecule in multicomponent molecular systems; with modern theoretical methods for molecular calculations; and with the role of exciplexes in molecular light-emitting and photovoltaic devices.
- The methods described in this lecture can be applied to improve the structure and composition of practically important molecular devices.
- These methods can be used for the development of new promising organic materials for organic nanophotonics.
- This new knowledge will be useful for the current practical work of audience in the development of new promising organic devices.
- This research and theoretical knowledge can be directly used by faculty in order to expand their research and/or teaching.
- This will provide a practical solution to a problem that could simplify or make a designer’s job more efficient.
- This will improve the accuracy of a design and will provide new information to assist in design problems.
- This new knowledge will expand theoretical basis of the audience.