Experimental progress and development of new materials and devices is difficult without fundamental understanding of their basic properties such as morphology, electronic structure, character of ionic and electron transport, and the device functionality. The theoretical simulation and modelling of the basic properties of organic materials and devices represents the main focus of the research activity of our group.
The theoretical tools in our computational modelling are the ab initio methods for electronic structure calculations (DFT, first-principles DFT) and the molecular dynamics technique (classical, coarse-grained, and supra coarse-grained) that is capable of studying of morphology of polymeric and reactive systems consisting of millions of atoms.
For the description of the electron and ion transport in organic materials devices we have developed Green’s function technique, Boltzmann approach, Kubo approaches, Monte Carlo methods as well as the Nernst-Plank-Poisson approach.
Our computational studies are performed in a tight collaboration with the experimental groups of our Laboratory where the obtained theoretical results help to understand and guide the material engineering and device design, and, vice versa, the input from the experiment provides an essential motivation for the theory.
Current research projects include:
- Electronic properties and optical absorption of p-type and n-type conducting polymers and their blends.
- Redox electrochemistry, polymerization, oxygen reduction reactions and hydrogen evolution in conducting polymers.
- Intrinsic capacitance of conducting polymers.
- Morphology of conducting polymers; water intake, swelling and ion exchange. Ion diffusion in conducting polymers.
- Multi-scale calculations of electronic transport in conducting polymers.
- Morphology of cellulose-based materials, including cellulose-polymer composites, functionalized cellulose nanofibers, and cellulose chiral nanocrystals.
- Photonics of cellulose-based materials (transparent wood, cellulose chiral nanocrystals).
- Device modelling (organic electrochemical transistor, organic electrolyte gated field-effect transistors); modelling interfaces in organic bioelectronics.
