About this Abstract |
Meeting |
MS&T21: Materials Science & Technology
|
Symposium
|
Nanotechnology for Energy, Environment, Electronics, Healthcare and Industry
|
Presentation Title |
First-principles Study of Substituent Effects on Squaraine Dyes |
Author(s) |
German Barcenas, Austin Biaggne, Bernard Yurke, William B Knowlton, Lan Li |
On-Site Speaker (Planned) |
German Barcenas |
Abstract Scope |
Dye molecules are critical components for light sensitive applications and can be scaffolded in DNA nanotechnology. Squaraine (SQ) dyes possess favorable properties for light absorbing applications and customization via substitution, making these dyes excellent candidates for excitonic device applications. However, substitutions meant to maximize excitonic energy interactions in SQ aggregates when embedded in DNA scaffolds are not well understood. We performed density functional theory-based methods to reveal substituent effects on SQ dye properties. We found that substituents with larger Hammett constants, quantifying the electron withdrawing and donating strengths of the substituents, have larger transition dipoles and difference static dipoles. We also applied Boltzmann distribution method to determine the population of the substituted dyes in solvent. Our results can guide the synthesis of SQ dyes for excitonic applications. This research was fully supported by the U.S. Department of Energy Established Program to Stimulate Competitive Research Award DE-SC0020089. |