DFT design of new materials for molecular electronics

Minaev B.F., Baryshnikov G.V., Minaeva V.A.

Bogdan Khmelnitskij National University, Cherkasy 18031, Ukraine


In the area of material syntheis for molecular electronics and fabrication of plastic optoelectronic devices a huge attention is paid nowadays to polymers and exciplexes based on triphenylamine [1], fluorene and carbazole derivatives [2,3]. In this talk we present our results on experimental and theoretical studies of spectral, electrochemical and conductive properties of new polymers based on the above mentioned compounds. We used linear and quadratic response DFT methods to calculate IR, UV-vis absorption and phosphorescence spectra of molecules and olygomers containing either carbazole or triphenylamine moieties [1-5]. In order to interprete electroluminescnce of new fabricated organic light-emirring diodes (OLED) which utilize emissive layers of the studied conductive polymers and iridium(III) complexes we simulated various types of exciplexes and explained the role of spin-orbit coupling effects in such OLEDs. References 1. Mircea Grigoras, Ana Maria Catargiu, Teofilia Ivan, Loredana Vacareanu, Boris Minaev, Evgeniy Stromylo. Tuning optical and electronic properties of poly(4,4'-triphenylamine vinylene)s by post-modification reactions. Dyes and Pigments, 113 (2015) 227-238. 2. Licínia L. G. Justino, M. Luísa Ramos, P. E. Abreu, Ana Charas, Jorge Morgado, Ullrich Scherf, Boris F. Minaev, Hans Ågren, Hugh D. Burrows. Structural and Electronic Properties of Poly(9,9-dialkylfluorene)- Based Alternating Copolymers in Solution. J. Phys. Chem. C 117 (2013) 17969−17982. 3. V. Cherpak, P. Stakhira, B. Minaev, G. Baryshnikov, E. Stromylo, I. Helzhynskyy, M. Chapran, D. Volyniuk, D. Tomkuté-Lukšiené, T. Malinauskas, V. Getautis, A. Tomkeviciene, J. Simokaitiene, J.V. Grazulevicius. Efficient “Warm-White” OLEDs Based on the Phosphorescent bis-Cyclometalated iridium(III) Complex. J. Phys. Chem. C, 118 (2014), pp. 11271-11278. 4. Boris Minaev, Gleb Baryshnikov, Hans Agren. Principles of phosphorescent organic light emitting devices. Phys. Chem. Chem. Phys., 16 (2014) 1719-1758. 5. Boris Minaev, Xin Li, Zhijun Ning, He Tian, Hans Ågren. Organometallic Materials for Electroluminescent and Photovoltaic Devices. Organic Light Emitting Diode – Material, Process and Devices. InTech, Rieka, 2011.