Presentation Title

Opto-electronic properties of conjugated systems

Faculty Mentor

Dr. Bohdan Schatschneider

Start Date

17-11-2018 12:30 PM

End Date

17-11-2018 2:30 PM

Location

CREVELING 83

Session

POSTER 2

Type of Presentation

Poster

Subject Area

physical_mathematical_sciences

Abstract

The desire to utilize organic materials in opto-electronic applications has generated interest in clearly understanding the role functionalization plays concerning the electronic properties of conjugated molecules. Using density functional theory (DFT), the electronic properties of all possible hetero-halogenated benzene analogs are examined. Specifically, the role of substituent position and number are explored concerning the HOMO-LUMO gap as well as the polarizability and ionization energy. Results show inverse correlations between the polarizability, ionization, and the HOMO-LUMO gap as a function of substituent electronegativity. Furthermore, the substituent pattern on the benzene backbone has significant effects on the aromaticity of the system, allowing for further control of the HOMO-LUMO gap and other electronic properties. The ability to tightly regulate the opto-electronic propertied of organic materials will have profound effects in the future development of these materials for use in future opto-electronic systems.

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Nov 17th, 12:30 PM Nov 17th, 2:30 PM

Opto-electronic properties of conjugated systems

CREVELING 83

The desire to utilize organic materials in opto-electronic applications has generated interest in clearly understanding the role functionalization plays concerning the electronic properties of conjugated molecules. Using density functional theory (DFT), the electronic properties of all possible hetero-halogenated benzene analogs are examined. Specifically, the role of substituent position and number are explored concerning the HOMO-LUMO gap as well as the polarizability and ionization energy. Results show inverse correlations between the polarizability, ionization, and the HOMO-LUMO gap as a function of substituent electronegativity. Furthermore, the substituent pattern on the benzene backbone has significant effects on the aromaticity of the system, allowing for further control of the HOMO-LUMO gap and other electronic properties. The ability to tightly regulate the opto-electronic propertied of organic materials will have profound effects in the future development of these materials for use in future opto-electronic systems.