Novel organic semiconductor materials combined by sumanene and corannulene: Rational functionalization based on the electronic structures of highly curved buckybowl

• Published in: Journal of molecular structure 2023-11, Vol.1292, p.136127, Article 136127
• Main Authors: Pu, Xin, Bai, Fu-Quan
• Format: Article
• Language: English
• Subjects: Buckybowls; Charge transport; DFT; Molecular packing; Optoelectronic properties
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2023.136127

•Novel organic semiconductor materials combined by sumanene and corannulene.•A charge transport and optoelectronic property of these novel bowl-shaped molecules were studied theoretically.•Accurate calculations have been carried out within a DFT–TDDFT approach. Due to the unique optoelectronic properties of bowl-shaped structural materials such as the fullerene fragments corannulene and sumanene, which are widely used in electronic devices, it is important to study their electronic structures in more detail. To this end, we have carried out detailed modeling and computational studies of the electronic structures of highly curved bowl-shaped molecules containing corannulene and sumanene fragments via DFT calculations. Our aim was to investigate whether topological recombination of different buckybowl fragments could multiply their advantages and improve our understanding of these materials at the genetic level. This work has mainly expanded the study from single-molecule photoelectric properties to the crystal transport properties. First, the structural and optoelectronic properties of C- and S-series monomer molecules by theoretical calculations from several aspects, such as bowl depths, frontier molecular orbitals, ionization potentials, electron affinities, reorganization energies, the absorption spectra in vacuum and the energy difference between the singlet and triplet state were described in detail, furthering the understanding of individual fragments. Then, the investigation of the potential charge transport properties of the crystals according to the quantum nuclear tunneling model using the dimer model is to be carried out in order to provide a deeper understanding of the application of molecule whole in organic semiconductor materials. Monte Carlo simulation was used to obtain the diffusion constant, and the Einstein equation was applied to obtain the carrier mobility. This study provides a deep understanding of the intrinsic properties of the highly curved bowl-shape polycyclic aromatic hydrocarbons. What's more, it reveals that perpendicular columnar stacking crystals can be excellent candidate used for novel organic semiconductor materials. © 2023 Elsevier Science. All rights reserved. [Display omitted]