DFT and TD-DFT study on (2E)-3-(4-(4-methoxystyryl) phenyl)-2-cyanoacrylic acid for Dye Sensitized Solar Cell

Document Type : Primary Research paper


Nehru Institute of Technology, Coimbatore-105


The combination and balance of acceptor (A)-bridge- donor (D) structure of molecule
confer suitable attributes and properties to act as efficient light-harvesting and sensitizers in
dye sensitized solar cells (DSSCs). An important performance is the electron photo injection
(PI) mechanism which can take place either via type I (indirect), that contains in injecting
from the excited state of the dye to the semiconductor upon photo excitation. Here, we
present a computational study to find the molecular optimization, electronic structures,
optical properties of metal free organic dye sensitizer (2E)-3-(4-(4-methoxystyryl) phenyl)-2-
cyanoacrylic acid was studied based on Hartree-Fock (HF) and DFT calculation using the
hybrid functional B3LYP. UV-Vis spectrum was investigated by time dependent-density
functional theory (TD-DFT). The theoretical results has shown that TD-DFT calculations
using the polarizable continuum model (PCM) were reasonably capable of predicting the
excitation energies, the absorption and the emission spectra of the molecules. Features of the
absorption spectrum in the visible and near-infrared regions were assigned based on TD-DFT
calculations. The absorption bands absorption bands are mainly derived due to the assigned
transition between to n →π*.


Volume 12, Issue 3 - Serial Number 3
ICMMNT-2021 International Virtual Conference on Materials, Manufacturing and Nanotechnology, 30th June, 2021.
June 2021
Pages 669-674