Abstract
In this work several natural carotenoids were studied as potential nanomaterial precursors for molecular photovoltaics. M05-2X/6-31+G(d,p) level of theory calculations were used to obtain their molecular structures, as well as to predict the infrared (IR) and ultraviolet (UV-Vis) spectra, the dipole moment and polarizability, the pKa, and the chemical reactivity parameters (electronegativity, hardness, electrophilicity and Fukui functions) that arise from Conceptual DFT. The calculated values were compared with the available experimental data for these molecules and discussed in terms of their usefulness in describing photovoltaic properties.
Highlights
Photovoltaic (PV) solar cells provide clean electrical energy because the solar energy is directly converted into electrical energy without emitting carbon dioxide
Dye-Senstized Solar Cells (DSSC) are a kind of photoelectrochemical solar cells composed of a mesoporous oxide semiconductor layer and a dye senstizer attached to the surface
The carotenoid crocetin has been recently tested as a photosensitizer for DSSC [37]
Summary
Photovoltaic (PV) solar cells provide clean electrical energy because the solar energy is directly converted into electrical energy without emitting carbon dioxide. Molecules 2010, 15 payback times, which have prevented the wide spread of PV power generation [1] This makes the development of new molecular materials and nanostructures using organic heterocycles highly desirable. Ruthenium derivatives have proved to be the best dye sensitizers, providing great energy conversion efficiency [3,4,5], the limited availability of Ru metal could be an impediment for the industrial development of these cells. There is a great incentive to develop metal-free organic dyes as sensitizers for DSSC, because they would have lower cost, a high molar absorption coefficient, a relatively simple synthesis procedure, or they could be available from natural sources [6,7,8,9]
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