FWF - Material Design - Electrostatic Design of Materials

The common strategies for designing new materials for organic and molecular electronics rely on well-established schemes, like changing the degree of -delocalization, attaching electron donating or withdrawing moieties or exploiting the properties of heterocyclic building-blocks. In this project we will explore the potential of a radically different approach: We will use collective electrostatic effects arising from the superposition of the fields generated by ordered 2D assemblies of polar building blocks to manipulate and control the physical properties of materials. For exploring the capacity of this strategy, we will apply an extensive pool of quantum-mechanical modelling techniques to a wide range of materials. By locally shifting electronic states through electrostatic effects and by, concomitantly, localizing orbitals in well-defined regions in space, we will devise strategies for the design of complex objects like monolayer quantum-cascades, type-2 monolayer quantum-wells, electrostatically designed 3D materials formed by energetically shifted -stacks, and quasi 1-D electron and hole wires induced in inorganic semiconductor layers through the assembly of polar organic adsorbates. In these structures, we expect to be able to control ballistic transport properties, the energetics of the encountered charge-transfer excitons and the confinement of excess charge carrier densities. The primary goal of this project is assessing and benchmarking the potential of the envisioned novel materials-design scheme. Consequently, we will apply it to a wide range of material-types within the broader topic of organic, molecular, and hybrid electronics. Additionally, we will study a wide variety of materials properties. These will range from the simulation of the electronic structure and orbital localization, via the modelling of doping and the simulation of ballistic transport to the description of excitation processes. Thus, this project will also provide methodological insight regarding the simulation of the (opto)electronic properties of complex organic and hybrid materials. A clear asset in this context is the broad expertise the PI has built over the past nearly two decades studying organic semiconductors by a wide variety of modelling approaches as well as by a number of experimental spectroscopic techniques complemented by the development of unconventional but efficient concepts for (opto)electronic devices. This experience will be complemented by the expertise of a number of international collaborators.