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In recent years, research effort has been devoted to the generation of hybrid materials which change the electronic properties of one constituent by changing the optoelectronic properties of the other one. The most appealing and commonly used approach to design such novel materials relies on combining organic materials or metals with biological systems like redox-active proteins. Such hybrid systems can be used e.g. as bio-sensors, bio-fuel cells, biohybrid photoelectrochemical cells and nanosctuctured photoelectronic devices. Although experimental efforts have already resulted in the generation of a number of hybrid bio-organic materials, the main bottleneck of this technology is the formation of a stable and efficient (in terms of electronic communication) interface between the biological and the organic/metal counterparts. In particular, the efficiency of the final devices is usually very low due to two main problems related to the interfacing of such different components: charge recombination at the interface and the high possibility of losing the function of the biological component, which leads to the inactivation of the entire device. Here, we present a multiscale computational design which allows the study of complex interfaces for stable and highly efficient hybrid materials for biomimetic application, consisting of single layer graphene (SLG) as organic material/metal and small light harvesting protein complex as biological counterpart, linked together via a self-assembly monolayer (SAM), in order to create novel biomimetic materials for solar-to-fuel, bio-transistors or bioorganic electronic applications.
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