Theoretical investigations into the electronic structures and electron transport properties of fluorine and carbonyl end-functionalized quarterthiophenes

摘要

In this work, we concentrate on systematic investigation on the fluorination and carbonylation effect on electron transport properties of thiophene-based materials with the aim of seeking and designing electron transport materials. Some relative factors, namely, frontier molecular orbital (FMO), vertical electron affinity (VEA), electron reorganization energy (lambda(ele)), electron transfer integral (t(ele)), electron drift mobility (mu(ele)) and band structures have been calculated and discussed based on density functional theory. The results show that the introduction of fluorine atoms and carbonyl group especially for the latter could effectively increase EA and reduce lambda(ele), which is beneficial to the improvement of electron transport performance. Furthermore, these introductions could also affect the t(ele) by changing molecular packing manner and distribution of FMO. Finally, according to our calculation, the 3d system is considered to be a promising electron transport material with small lambda(ele), high electron transport ability and good ambient stability. (C) 2015 Elsevier Inc. All rights reserved.