MSE PhD Prospectus Defense of Aliya Mukhazhanova

TITLE: UNDERSTANDING EXCITED STATES AND ENERGY TRANSFER IN HIGHLY ORDERED ORGANIC MOLECULAR ASSEMBLIES

ABSTRACT: Conjugated organic compounds have many potential applications in optoelectronics. Their optical properties are highly dependent on the nature and energy of electron-hole pairs or excitons formed upon light absorption, which are in turn determined by the intra- and inter-molecular electronic and vibrational excitations. Here, we present a first-principles approach for modeling optical excitations of stacked organic molecules with strong vibronic coupling. We use stacked perylene tetracarboxylic acid diimides as our model system and validate our approach with comparison to experimental UV-vis absorption measurements. We determine that for these macromolecules, unlike for single molecules, the ground-state vibrational excitations significantly influence the optical absorption spectrum. Additionally, we demonstrate that inter-molecular electronic coupling within stacks results in multiple low-energy electronically excited states that all contribute to the optical spectrum. We then apply the same approach to study the optical properties of functionalized acenes. We further study photodynamics of perylene diimides and determine the role of inter-molecular interactions on energy transfer.

COMMITTEE: ADVISORProfessor Sahar Sharifzadeh, MSE/ECE; Professor Qiang Cui, Chemistry; Professor David Coker, MSE/Chemistry; Professor Malika Jeffries-EL, MSE/Chemistry

When 12:00 pm on Monday, February 1, 2021
Location ZOOM