Computational insights into bis-N,N-dimethylaniline based D-π-A photosensitizers bearing divergent-type of π-linkers for DSSCs
| dc.contributor.author | Nalçakan, Harun | |
| dc.contributor.author | Kurtay, Gülbin | |
| dc.contributor.author | Sarıkavak, Kübra | |
| dc.contributor.author | Şen, Nilgün | |
| dc.contributor.author | Sevin, Fatma | |
| dc.date.accessioned | 2023-05-11T12:47:35Z | |
| dc.date.available | 2023-05-11T12:47:35Z | |
| dc.date.issued | 2023-04-19 | |
| dc.description.abstract | In this study, theoretically designed D-π-A derivatives containing different π-subunits as linkers were investigated to enlighten their potential applicability in photovoltaic applications. For this aim, we first focused on clarifying the effect of tailored π-linker scaffolds on the frontier orbital energies of the investigated photosensitizers. In the concomitant step, global descriptors, TiO2 adsorption, maximum absorbance wavelength, light-harvesting efficiency (LHE), energy conversion efficiency (η), short circuit current density (JSC), open circuit photovoltage (VOC), fill factor (FF), and reorganization energy (λe, λh, λT) values, electron density differentiation maps (EDDM), transition density matrices (TDM), fragmental contributions on electron-hole overlap were investigated in detail. Based on the trend of the calculated properties, 2,3-dimethylthieno [3,4-b]pyrazine (D-Ɛ3-δn-A; n = 1–3) and 5-isobutyl-10,11-dimethyl-10,11-dihydro-5H-pyrrolo [3,4-e]thieno [2′,3':4,5]pyrrolo [3,2-g]thieno [3,2-b]indole (D-Ɛ6-δn-A; n = 1–3) bearing molecules were identified as the best-suited and improved dye candidates for DSSC applications. Following the prediction of photovoltaic properties for the pristine dye molecules, our consecutive efforts have contributed to a similar calculation protocol comprising DFT and subsequent TD-DFT computations for the D-Ɛn-δn-A@Ti5O10 clusters to elucidate the interaction of the investigated photosensitizers with the semiconductor layer (TiO2). | en_UK |
| dc.identifier.citation | Nalçakan H, Kurtay G, Sarıkavak K, et al., (2023) Computational insights into bis-N,N-dimethylaniline based D-π-A photosensitizers bearing divergent-type of π-linkers for DSSCs, Journal of Molecular Graphics and Modelling, Volume 122, July 2023, Article number 108485 | en_UK |
| dc.identifier.eissn | 1873-4243 | |
| dc.identifier.issn | 1093-3263 | |
| dc.identifier.uri | https://doi.org/10.1016/j.jmgm.2023.108485 | |
| dc.identifier.uri | https://dspace.lib.cranfield.ac.uk/handle/1826/19637 | |
| dc.language.iso | en | en_UK |
| dc.publisher | Elsevier | en_UK |
| dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 International | * |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
| dc.subject | Bis-N,N-dimethylaniline | en_UK |
| dc.subject | Thienothiophene | en_UK |
| dc.subject | Dithienothiophene | en_UK |
| dc.subject | D-π-A | en_UK |
| dc.subject | DSSC | en_UK |
| dc.subject | DFT | en_UK |
| dc.subject | TD-DFT | en_UK |
| dc.title | Computational insights into bis-N,N-dimethylaniline based D-π-A photosensitizers bearing divergent-type of π-linkers for DSSCs | en_UK |
| dc.type | Article | en_UK |