Computational Screening of Organic Dye-Sensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Approach

Juganta K. Roy, Supratik Kar, Jerzy Leszczynski

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

2 Scopus citations

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.

Original languageEnglish
Title of host publicationChallenges and Advances in Computational Chemistry and Physics
PublisherSpringer Science and Business Media B.V.
Pages187-205
Number of pages19
DOIs
StatePublished - 2021

Publication series

NameChallenges and Advances in Computational Chemistry and Physics
Volume32
ISSN (Print)2542-4491
ISSN (Electronic)2542-4483

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