TY - CHAP
T1 - Computational Screening of Organic Dye-Sensitizers for Dye-Sensitized Solar Cells
T2 - DFT/TDDFT Approach
AU - Roy, Juganta K.
AU - Kar, Supratik
AU - Leszczynski, Jerzy
N1 - Publisher Copyright:
© 2021, Springer Nature Switzerland AG.
PY - 2021
Y1 - 2021
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85105996302&partnerID=8YFLogxK
U2 - 10.1007/978-3-030-69445-6_8
DO - 10.1007/978-3-030-69445-6_8
M3 - Chapter
AN - SCOPUS:85105996302
T3 - Challenges and Advances in Computational Chemistry and Physics
SP - 187
EP - 205
BT - Challenges and Advances in Computational Chemistry and Physics
PB - Springer Science and Business Media B.V.
ER -