Simulazione delle proprietà morfologiche e strutturali di materiali biologici ed organici per dispositivi elettronici ed optoelettronici

Organic electronics has attracted great interest in recent years, due to the possibility to producelow-cost, flexible, large-area, lightweight devices. In addition, there are more and more studiesthat report the use of one or more biological materials in the manufacture of these devices,since, especially in the medical and environmental fields, the demands for instruments able tointeract with the human body and external environment becomes more and more. In order toimprove the efficiency of organic and bio-organic devices, it is useful to optimize the electronicand morphological properties of the materials constituting the device. To do this, computationalstudies are very useful to understand the correlation between morphological and electronicproperties.In this thesis work two materials were studied; the fibroin, a majority protein extracted fromthe silk of the Bombyx mori worm, as a dielectric material and the PTCDI-C13, an organiccompound derived from perylene diimide, as a semiconductor material. These two materialsform the layers of a bio-OFET (Organic Field Effect Transistor).