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

•Fluorination and carbonylation effect on electron transport properties of thiophene-based materials were investigated.•Introducing F atom and CO group would effectively increase EA, reduce λele and manipulate packing manner of the material.•System 3d is a promising electron transporting material due to the biggest EA value and small λele.

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 (λele), electron transfer integral (tele), electron drift mobility (μele) 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 λele, which is beneficial to the improvement of electron transport performance. Furthermore, these introductions could also affect the tele 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 λele, high electron transport ability and good ambient stability.

Graphical abstractIn this work, systematic investigations on the fluorination and carbonylation effect on electron transport properties of thiophene-based materials were focused on with the aim of seeking and designing electron transport materials.Figure optionsDownload full-size imageDownload high-quality image (163 K)Download as PowerPoint slide