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3rd Edition of

Chemistry World Conference

June 14-15, 2023 | Rome, Italy

Chemistry 2021

Alexander Bagaturyants

Speaker at Chemistry World Conference 2021 - Alexander Bagaturyants
Russian Academy of Science, Russian Federation
Title : Theoretical modeling in organic nanophotonics

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 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) studying the formation of exciplexes forming at the interface between two organic semiconducting layers by molecular dynamics and the calculation of their properties by quantum chemical methods; (7) selection and development of force fields for metal-organic complexes, molecular dynamics simulation of such system using these force fields; (8) the development and improvement of the computational approach based on multiconfigurational quantum-chemical calculations of radiative and intersystem crossing constants; (9) studying spin-mixed states of phosphorescent iridium(III) complexes, the calculation of radiative phosphorescence constants, and analysis of channels of nonradiative phosphorescence quenching.

Audience take away:

  • The formation of exciplexes at the interface between layers of organic molecules in multilayer structures; the construction and use of Effective Fragment Potentials for the simulation of environment of luminescent dopants and transport molecules in the layers; the effect of the polarized environment on the positions of triplet and singlet levels of luminescent dopants; selection and development of force fields for metal-organic complexes; studying spin-mixed states of phosphorescent iridium(III) complexes, the calculation of radiative phosphorescence constants, and analysis of channels of nonradiative phosphorescence quenching. 
  • The audience will be able to use this knowledge for the investigation and development of organic multilayer light-emitting and photovoltaic devices.
  • This knowledge will help the audience in their work on the development of new promising materials for photonics applications. This knowledge will also be helpful to other faculty for the use of modern methods of multiscale molecular modeling in their research and teaching. This will provide a practical solution to problems that could simplify or make a designer’s job more efficient. It will improve the accuracy of a design and provide new information to assist in a design problem.

Biography:

Alexander Bagaturyants is full professor at National Research Nuclear University "MEPhI" and chief researcher at Photochemistry Center of the Russian Academy of Sciences. He was graduated from D.I. Mendeleev Institute of Chemical Technology, Moscow, Russia in 1962, obtained his PhD degree, Dr. Sci. degree, and the academic title of Professor in 1968, 1987, and 1992, respectively, all in physical chemistry. His main research interests are in the field of atomistic multiscale simulations of organic functional materials and in the application of theoretical methods in organic nanophotonics. He is the author of 105 articles in SCI(E) journals.)

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