Abstract
This study presents a development in quantitative structure–property relationships (QSPRs) for research in organic semiconductor materials by introducing a new structural descriptor called “degree of π-orbital overlap” based on two-dimensional structure information of aromatic molecules. Application of this method to predict the electronic properties of polycyclic aromatic hydrocarbon (PAH) molecules, which are known to be the core component of many organic semiconductor materials, is presented. Results demonstrated that QSPRs based on the new descriptor can predict rather accurate band gaps, ionization potentials and electron affinities for a large number of PAHs compared to those explicitly calculated by density functional theory method. This research opens new possibilities for developing QSPRs for other organic semiconductor classes in future.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
