Title

From Halogenated Anthracenes to Bendable Displays: Decoding the Structure-Optical Gap Correlation

Academic Level at Time of Presentation

Sophomore

Major

Chemistry

Minor

None

List all Project Mentors & Advisor(s)

Dr. Sebastian Jezowski, PhD.

Presentation Format

Poster Presentation

Abstract/Description

In a world where electronics are a fundamental part of everyday life, bendable displays with tunable optical gaps are the future of this sector. To determine the validity that halogenated anthracenes and linear aromatic hydrocarbons in general have on the future of this industry, high level quantum mechanical computations were deployed on hundreds of structures of substituted benzene, naphthalene, and anthracene. An in-depth analysis of each halogenated structure shows that the energies of molecular orbitals, specifically the width of the optical gap, is a function of halogens’ size, electronegativity, and position on each aromatic ring within a molecule. Interestingly, the lowest optical gaps have been found for structures with some of the largest molecular polarizabilities.

Affiliations

Kentucky Academy of Science

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From Halogenated Anthracenes to Bendable Displays: Decoding the Structure-Optical Gap Correlation

In a world where electronics are a fundamental part of everyday life, bendable displays with tunable optical gaps are the future of this sector. To determine the validity that halogenated anthracenes and linear aromatic hydrocarbons in general have on the future of this industry, high level quantum mechanical computations were deployed on hundreds of structures of substituted benzene, naphthalene, and anthracene. An in-depth analysis of each halogenated structure shows that the energies of molecular orbitals, specifically the width of the optical gap, is a function of halogens’ size, electronegativity, and position on each aromatic ring within a molecule. Interestingly, the lowest optical gaps have been found for structures with some of the largest molecular polarizabilities.