Theoretical investigation on electron mobility properties of anthracenedicarboximide derivatives based n-type organic semiconductors

Abstract

AbstrctThe anthracenedicarboximide (ADI) based n-type organic semiconductor materials, ADIF-Br2 and ADIF-CN2, and eight designed ADI derivatives are systematically studied using density functional theory. The eight derivatives are designed by substituting atoms and functional groups in the middle positions of the molecules and by adding functional groups at the end of the molecules. The structures, optical properties, ionization potential, electronic affinity, reorganization energy, charge coupling and charge mobility of the compounds are found to be largely influenced by the substitutions. According to the main characters of organic semiconductors, ADIF-Br2 is suggested as a good n-type organic semiconductor, and ADIF-CN2 as an ambipolar organic semiconductor. Compared to ADIF-Br2 and ADIF-CN2, all the eight designed derivations are suggested as good n-type organic semiconductors with improved performance. The main absorption spectra of the compounds are in the range 400–500 nm, which match well with the solar spectrum. The hydrogen bonds formed in ADIF-Br2 and ADIF-CN2 make a close π–π stacking, which accounst for their large charge mobility (0.208 and 0.057 cm2 V−1 s−1, respectively). The hydrogen bond is suggested as a new mechanism for charge mobility in organic semiconductors.