Computational Analysis of Benzothieno Benzothiphene Derivatives Using Density Functional Theory
Conference Year
January 2019
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.
Primary Faculty Mentor Name
Randall Headrick
Status
Undergraduate
Student College
College of Arts and Sciences
Second Student College
College of Arts and Sciences
Program/Major
Physics
Second Program/Major
Mathematics
Primary Research Category
Engineering & Physical Sciences
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.