Charge Transport in Biomimetic Models of Organic Neuromorphous Materials

The process is modelled of charge transport in materials based on organic semiconductors and bioorganic molecules: dicyanvinyl oligothiophenes, porphine and quinone derivatives, which are considered as the base for creating molecular artificial neural networks (ANNs). The energy and electronic characteristics of these molecules are estimated by quantum chemical methods, and their parameters in the OPLS-AA force field are determined. The charge dynamics was modeled using the kinetic Monte Carlo method in systems of 1200 molecules balanced by the molecular dynamics method with an estimate of the tunneling constants according to the Marcus theory. Based on a comparison of the charge mobility in the simulated systems, possible ways of modifying the studied molecules to create ANNs are discussed.