Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysis

Author(s)

Oliveira, Eliezer Fernando ; Shi, Junqing ; Lavarda, Francisco Carlos ; Luer, Larry ; Milian-Medina, Begona ; Gierschner, Johannes

• Document type: Journal article
• Source: Journal of Chemical Physics; v. 147, n. 3 JUL 21 2017.
• Web of Science Citations: 5

Abstract

A time-dependent density functional theory study is performed to reveal the excited state absorption (ESA) features of distyrylbenzene (DSB), a prototype pi-conjugated organic oligomer. Starting with a didactic insight to ESA based on simple molecular orbital and configuration considerations, the performance of various density functional theory functionals is tested to reveal the full vibronic ESA features of DSB at short and long probe delay times. Published by AIP Publishing. (AU)

• FAPESP's process: 16/01288-6 - Modeling pump-probe spectra of conjugated organic materials for optoelectronic applications
• Grantee: Eliezer Fernando de Oliveira
• Support Opportunities: Scholarships abroad - Research Internship - Doctorate
• FAPESP's process: 12/21983-0 - ELECTRONIC STRUCTURE OF ORGANIC MATERIALS FOR APPLICATIONS IN SOLAR CELLS' ACTIVE LAYERS
• Grantee: Eliezer Fernando de Oliveira
• Support Opportunities: Scholarships in Brazil - Doctorate
• FAPESP's process: 14/20410-1 - Electronic structure of organic materials for applications in the active layer of solar cells
• Grantee: Francisco Carlos Lavarda
• Support Opportunities: Regular Research Grants