Molecular Design Principles of Internal Reorganization Energy for Organic Optoelectronic Materials: A Perspective of Molecular-orbital Theory
Title: Molecular Design Principles of Internal Reorganization Energy for Organic Optoelectronic Materials: A Perspective of Molecular-orbital Theory
Date：Sept 10,2021 (Friday)
Time：14:00 - 15:00
Vibronic coupling is one of the crucial parameters in determining the efficiency of charge transport and photochemical properties for organic optoelectronic materials. The internal reorganization energy calculated by the density functional theory can estimate the strength of vibronic coupling for organic molecules.
This talk will share my work on the molecular design strategies for internal reorganization energy in the charged and excited states. We found that the magnitude of internal reorganization energy can be understood by observation of the electron population of the frontier orbitals. According to this molecular design principle, I will show some applications in exploring potential organic materials, such as organic semiconductors and organic light-emitting diodes.