Abstract
Dye-sensitized solar cells (DSSCs) represent a promising third-generation photovoltaic technology due to their ease in fabrication, low cost, ability to operate in diffused light, flexibility, and being lightweight. Organic dye-sensitizers are vital components of the DSSCs. Comprehensive theoretical study of the dye’s spectroscopic properties, including excitation energies ground- and excited-state oxidation potential, allows to design and screen organic dye-sensitizers for an efficient DSSC. Density functional theory (DFT) and time-dependent DFT (TDDFT) approaches have been efficiently used to estimate different optoelectronic properties of sensitizers. This chapter outlined the use of the DFT and TDDFT framework to design organic dye-sensitizers for DSSCs to predict different photophysical properties. Prediction of essential factors such as short-circuit current density (JSC), open-circuit voltage (VOC), along with charge transfer phenomena, will help experimental groups to fabricate DSSCs with higher photoconversion efficiency (PCE). Besides, this chapter includes a basic understanding of the mechanism of DSSCs, based on the energetics of the various constituents of the heterogeneous device.
Links
BibTeX (Download)
@inbook{Roy2021c,
title = {Chapter: Computational screening of organic dye-sensitizers for dye-sensitized solar cells: DFT/TDDFT approach},
author = {J. Roy, S. Kar, J. Leszczynski},
editor = {J. Roy, S. Kar, J. Leszczynski (eds.)},
doi = {https://doi.org/10.1007/978-3-030-69445-6_8},
isbn = {978-3-030-69445-6},
year = {2021},
date = {2021-05-13},
volume = {32},
pages = {187-206},
publisher = {Springer, Cham},
series = {Development of Solar Cells. Challenges and Advances in Computational Chemistry and Physics},
abstract = {Dye-sensitized solar cells (DSSCs) represent a promising third-generation photovoltaic technology due to their ease in fabrication, low cost, ability to operate in diffused light, flexibility, and being lightweight. Organic dye-sensitizers are vital components of the DSSCs. Comprehensive theoretical study of the dye’s spectroscopic properties, including excitation energies ground- and excited-state oxidation potential, allows to design and screen organic dye-sensitizers for an efficient DSSC. Density functional theory (DFT) and time-dependent DFT (TDDFT) approaches have been efficiently used to estimate different optoelectronic properties of sensitizers. This chapter outlined the use of the DFT and TDDFT framework to design organic dye-sensitizers for DSSCs to predict different photophysical properties. Prediction of essential factors such as short-circuit current density (JSC), open-circuit voltage (VOC), along with charge transfer phenomena, will help experimental groups to fabricate DSSCs with higher photoconversion efficiency (PCE). Besides, this chapter includes a basic understanding of the mechanism of DSSCs, based on the energetics of the various constituents of the heterogeneous device.},
keywords = {DFT, DSSC, Organic Sensitizer, TD-DFT},
pubstate = {published},
tppubtype = {inbook}
}