Optical band gap of cross-linked, curved, and radical polyaromatic hydrocarbons

• Main Authors: Menon, Angiras, Dreyer, Jochen A. H., Martin, Jacob W., Akroyd, Jethro, Robertson, John, Kraft, Markus
• Other Authors: School of Chemical and Biomedical Engineering
• Format: Article
• Language: English
• Published: 2021
• Subjects: Engineering::Chemical engineering; Polycyclic Aromatic Hydrocarbons; Energy Gap
• Online Access: https://hdl.handle.net/10356/152290
• Institution: Nanyang Technological University

n this work, the optical band gaps of polycyclic aromatic hydrocarbons (PAHs) crosslinked via an aliphatic bond, curved via pentagon integration and with radical character were computed using density functional theory. A variety of different functionals were benchmarked against optical band gaps (OB...