Primary Faculty Mentor Name

Randall Headrick

Status

Undergraduate

Student College

College of Arts and Sciences

Program/Major

Physics

Second College (optional)

College of Arts and Sciences

Second Program (optional)

Mathematics

Primary Research Category

Engineering & Physical Sciences

Presentation Title

Computational Analysis of Benzothieno Benzothiphene Derivatives Using Density Functional Theory

Time

3:00 PM

Location

Silver Maple Ballroom - Engineering & Physical Sciences

Abstract

This presentation will outline my research from this past summer in which I used computational methods in order to calculate relevant properties of benzothieno benzothiophene (BTBT) derivatives. The primary motivation behind this research was based on the potential of these materials as high-mobility organic semiconductors. Properties calculated included a mixture of molecular properties such as excited states and vibrational modes along with bulk properties such as packing and stress energies. These calculations were made using density functional theory (DFT) for molecular properties and the more efficient but less accurate method of density functional tight binding (DFTB) for bulk properties. Performing these calculations yielded important results regarding the materials themselves and provided insights into what role these computational methods can fill with regards to the overall research of organic semiconductor materials.

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Computational Analysis of Benzothieno Benzothiphene Derivatives Using Density Functional Theory

This presentation will outline my research from this past summer in which I used computational methods in order to calculate relevant properties of benzothieno benzothiophene (BTBT) derivatives. The primary motivation behind this research was based on the potential of these materials as high-mobility organic semiconductors. Properties calculated included a mixture of molecular properties such as excited states and vibrational modes along with bulk properties such as packing and stress energies. These calculations were made using density functional theory (DFT) for molecular properties and the more efficient but less accurate method of density functional tight binding (DFTB) for bulk properties. Performing these calculations yielded important results regarding the materials themselves and provided insights into what role these computational methods can fill with regards to the overall research of organic semiconductor materials.