title: Theoretical investigations into the electronic structures and electron transport properties of fluorine and carbonyl end-functionalized quarterthiophenes.
abstract: 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.
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, Jilin, People's Republic of China.
authors.forename: Qian
authors.initials: Q
authors.lastname: Li
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, Jilin, People's Republic of China.
authors.forename: Yuai
authors.initials: Y
authors.lastname: Duan
authors.affiliation: Fundamental Department, Chinese People's Armed Police Force Academy, Langfang 065000, People's Republic of China.
authors.forename: Hong-Ze
authors.initials: HZ
authors.lastname: Gao
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, Jilin, People's Republic of China. Electronic address: zmsu@nenu.edu.cn.
authors.forename: Zhong-Мin
authors.initials: ZМ
authors.lastname: Su
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, Jilin, People's Republic of China. Electronic address: gengyun575@gmail.com.
authors.forename: Yun
authors.initials: Y
authors.lastname: Geng
mesh_terms: D004579:Electron Transport; D004581:Electronics / Q000379:methods; D004583:Electrons; D005461:Fluorine / Q000737:chemistry*; D011789:Quantum Theory; D013876:Thiophenes / Q000737:chemistry*
chemical_list: D013876:Thiophenes; D005461:Fluorine
keywords: Density functional theory; Electron transport property; Fluorination and carbonylation; Thiophene based transporting material