Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource Articles Article Faculty Publications -Articles Dublin Core The Dublin Core metadata element set is common to all Omeka records, including items, files, and collections. For more information see, http://dublincore.org/documents/dces/. Title A name given to the resource 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 Subject The topic of the resource dye sensitised solar cell (DSSC); light harvesting efficiency (LHE); photovoltaic modelling; pyrazole; time-dependent density function theory (TD-DFT) Description An account of the resource 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. Creator An entity primarily responsible for making the resource John A.M.; Thomas R.; Balakrishnan S.P.; Al-Zaqri N.; Alsalme A.; Warad I. Source A related resource from which the described resource is derived Zeitschrift fur Physikalische Chemie, Vol-235, No. 9, pp. 1227-1245. Publisher An entity responsible for making the resource available De Gruyter Open Ltd Date A point or period of time associated with an event in the lifecycle of the resource 2021-01-01 Identifier An unambiguous reference to the resource within a given context <a href="https://doi.org/10.1515/zpch-2020-1722" target="_blank" rel="noreferrer noopener">https://doi.org/10.1515/zpch-2020-1722</a> <br /><br /><a href="https://www.scopus.com/inward/record.uri?eid=2-s2.0-85096476084&amp;doi=10.1515%2Fzpch-2020-1722&amp;partnerID=40&amp;md5=8f8c1bb8d0e47aae266077339cf427f5" target="_blank" rel="noreferrer noopener">https://www.scopus.com/inward/record.uri?eid=2-s2.0-85096476084&amp;doi=10.1515%2fzpch-2020-1722&amp;partnerID=40&amp;md5=8f8c1bb8d0e47aae266077339cf427f5</a> Rights Information about rights held in and over the resource Restricted Access Relation A related resource ISSN: 9429352; CODEN: ZPCFA Format The file format, physical medium, or dimensions of the resource Online Language A language of the resource English Type The nature or genre of the resource Article Coverage The spatial or temporal topic of the resource, the spatial applicability of the resource, or the jurisdiction under which the resource is relevant 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