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
dye sensitised solar cell (DSSC); light harvesting efficiency (LHE); photovoltaic modelling; pyrazole; time-dependent density function theory (TD-DFT)
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 ?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 ?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. 2020 Walter de Gruyter GmbH, Berlin/Boston.
John A.M.; Thomas R.; Balakrishnan S.P.; Al-Zaqri N.; Alsalme A.; Warad I.
Zeitschrift fur Physikalische Chemie, Vol-235, No. 9, pp. 1227-1245.
https://doi.org/10.1515/zpch-2020-1722 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85096476084&doi=10.1515%2fzpch-2020-1722&partnerID=40&md5=8f8c1bb8d0e47aae266077339cf427f5
John A.M., Department of Chemistry, CHRIST, Deemed to Be University, Karnataka, Bangalore, India; Thomas R., Department of Chemistry, St. Berchmans College (Autonomous), Kerala, Changanassery, India; Balakrishnan S.P., Department of Chemistry, CHRIST, Deemed to Be University, Karnataka, Bangalore, India; Al-Zaqri N., Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia, Department of Chemistry, College of Science, Ibb University, P.O. Box 70270, Ibb, Yemen; Alsalme A., Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia; Warad I., Department of Chemistry, Science College, An-Najah National University, P.O. Box 7, Nablus, Palestine