Modeling and examination of materials’ physicochemical properties
The research within this subgroup covers three main groups of problems. The first concerns the modeling (computations) of materials and structures, at the molecular level as well as at the micro- and macroscale. For molecular modeling, simulating engines that perform computations based on the so-called first principles are used. They allow determination of the electronic structure, modeling of molecular systems in the nanoscale, as well as analysis of interactions between the molecular layers and the environment. This allow to design electronic devices, including, among others, toxic gas sensors or photovoltaic cells, and to select the optimal active layers without the necessity of experimental verification of each considered solution. Simulations in micro- and macro-scale are based on finite element analysis. Applications include e.g. analysis of heat transport processes accompanying nanoscale thermal measurements, or modeling of the mechanical properties of various material structures.
The second group of problems concerns the production of new materials. Main focus is put to thin layers being the active element of electronic devices and passivating layers. Layers of organic and inorganic materials are produced using both vacuum methods and cheap "wet" methods (like sol-gel followed by spin-coating or dip-coating deposition).
The last group of problems in this sub-area concerns methods of micro- and nanostructures’ properties examination. Measurement methods include techniques typical for physical and chemical research: ultra-high-vacuum electron spectroscopies, temperature-programmed desorption or scanning microscopies. Moreover, non-destructive methods for materials testing are used like impedance spectroscopy, photothermal measurements and thermal measurements. This gives the possibility of a comprehensive study of materials and the analysis of phenomena occurring in active material structures. In these terms the conducted research and the methodological approach can be offered as potentially interesting for the industry entities.
Within the research sub-area, experiments are also carried out on the implementation of new, non-standard measurement methodologies that can provide information on the properties of future materials and indicate the most optimal directions of technology development.