Diazo-pyrazole analogues as photosensitizers in dye sensitised solar cells: tuning for a better photovoltaic efficiency using a new modelling strategy using experimental and computational data

Abstract

The designing of a dye sensitised solar cell (DSSC) is one of the frontiers in harvesting solar energy as it provides an alternative to economic photovoltaic devices with increased efficiency. In this manuscript, we report a new methodology using experimental and theoretical data for the evaluation of the photosensitiser activity of organic dyes using theoretical simulations and experimental cell efficiency data. As a representative example, we designed a series of 54 novel pyrazole derivatives which are subjected to TD-DFT simulations (CAM-B3LYP/6-311G++ (2d, p)) and photovoltaic modelling. Data from computational simulations, as well as known experimental cells, are used for the calculation of photovoltaic efficiency. We selected pyrazole derivatives because of its proven use in DSSC as an effective dopant in a blended polymer electrolyte in nanocrystalline DSSC. Fine-tuning with the effect of substitution and with the π spacers at the ortho, meta and para positions for −OCH3, −OH, −CHO, −NO2 respectively were done. Enhanced efficiency of 7.439% was observed as compared to the standard cell of efficiency of 5.530%. An increase in efficiency was not observed with the effect of π spacers. The newly designed dyes demonstrate desirable energetic and spectroscopic parameter that can lead to efficient metal-free organic dye sensitiser for DSSC’s. The main advantage of this strategy is the incorporation of both simulated and experimental data. It will reduce the possible errors from the simulations and also, helps in performing time-consuming experimental studies.

Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations

“…This indicates that the excited state was less stable than the ground state, as expected. The free energies of the excited and ground states were − 3.69 and − 2.89 eV, respectively [ 16 , [38] , [39] , [40] ]. The electron-accepting power of the ground state was higher than that in the excited state, whereas the electrodonating power of the excited state is significantly higher than that of the ground state.…”

Photoresponsive Carbon‐Azobenzene Hybrids: A Promising Material for Energy Devices

“…[30] The majority of these thermally stable compounds are used in energy devices. [31] The facile synthesis of azobenzene, low cost and their excellent cycling stability makes them an attractive material in STFs. The heat storage and quantum yield of azobenzene were found to be 49 kJ mol À 1 and 0.49 respectively which also exhibited a half-lifetime of cis-azobenzene for 4.2 days.…”

“…These can change conformations, size, electrical, and optical properties when exposed to a specific wavelength or heating [30] . The majority of these thermally stable compounds are used in energy devices [31] . The facile synthesis of azobenzene, low cost and their excellent cycling stability makes them an attractive material in STFs.…”