Hydrogenation of Fullerene C60: Material Design of Organic Semiconductors by Computation

Abstract

Carrier mobility [1] in organic semiconductors is one of the most important properties in the performance of organic light-emitting diodes (OLEDs), organic field-effect transistors (OFETs), and organic solar cells,which are expectedto be used in next-generation technologies [2]. Organic semiconductors have the advantages of lightness, flexibility, and low cost. Therefore, research and development of new materials with chemical and thermal stability has recently been very active [3–6]. However, the wide variety of organic materials, which is generally a major advantage of these materials, has hindered the systematic research and development of novel materials. Thus, the establishment of design guidelines for neworganic materials is amatter of great urgency.