Computational study of linear carbon chain based organic dyes for dye sensitized solar cells

• Published in: RSC advances Vol. 13; no. 2; pp. 119 - 13
• Main Authors: Consiglio, Giuseppe, Gorcy ski, Adam, Petralia, Salvatore, Forte, Giuseppe
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 03.01.2023
• Subjects: Anatase; Benzene; Carbon; Density functional theory; Dye-sensitized solar cells; Dyes; Electrolytic cells; Electron transfer; Electrons; Molecular chains; Nonlinear optics; Optical properties; Solar energy conversion; Titanium dioxide
• DOI: 10.1039/d2ra06767f
• ISSN: 2046-2069

Spectroscopic, electronic and electron injection properties of a new class of linear carbon chain (LCC) based organic dyes have been investigated, by means of density functional theory (DFT) and time-dependent density functional theory (TDDFT), for application in dye-sensitized solar cells (DSSCs). The photophysical properties of LCC-based dyes are tuned by changing the length of the linear carbon chain; UV/VIS absorption is red-shifted with increasing LCC length whereas oscillator strength and electron injection properties are reduced. Excellent nonlinear optical properties are predicted in particular for PY-N4 and PY-S4 dyes in the planar conformation. Results indicate that a LCC-bridge produces better results compared to benzene and thiophene bridges. Simulations of I − -Dye@(TiO 2 ) 14 and Dye@(TiO 2 ) 14 anatase complexes indicate that designed dyes inject electrons efficiently into the TiO 2 surface and can be regenerated by electron transfer from the electrolyte. Superior properties in terms of efficiency are shown by compounds with a pyrrole ring as the donor group and PY-3N is expected to be a promising candidate for applications, however all the investigated dyes could provide a good performance in solar energy conversion. Our study demonstrates that computational design can provide a significant contribution to experimental work; we expect this study will contribute to future developments to identify new and highly efficient sensitizers. Photophysical properties of a new family of LCC-based dyes for applications in DSSC are predicted. Superior properties are shown by compounds with pyrrole ring as donor group, PY-3N is expected to be a promising candidate for applications.