Molecular electronic devices are promising for the future of miniaturized integrated circuits and computing technologies. Perylene-3,4,9,10-tetracarboxylic diimide (PTCDI) is a great candidate as building blocks for organic optoelectronics due to excellent electrochemical, photophysical and self-assembly properties. In particular, molecular arrays composed of PTCDI derivatives can be placed in DNA base by standard automated oligonucleotide synthesis. We present the study of the electronic and optical properties of a series of recently synthesized PTCDI DNA base surrogates by first-principles density functional theory (DFT) spectroscopy. Using time-dependent DFT with a Franck-Condon analysis on molecular assemblies containing 1-4 PTCDI molecules, we elucidate the role of intra- and inter-electronic and vibrational interactions on electron transport and optical absorption. We demonstrate that strong inter-molecular interactions lead to distinct vibrational, electronic, and optical properties for design of new electronic and optoelectronic molecular arrays.

Exciton – vibrational couplings in ordered molecular arrays

256th National Meeting (2018)

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