Fused Heterocyclic Aroma tics as Potential Organic Semiconductors: a Theoretical Study

摘要

We report herein the results of density functional theory calculations of the geometric and electronic structure for a series of fused heterocyclic compounds. These molecules were compared with the corresponding carbocyclic oligoacenes, which are currently being experimentally investigated for use as organic semiconductors. The impact of various structural modifications on this class of compounds on the calculated structures is examined. The results of our calculations reveal that such materials hold exceptional promise as organic semiconductors.