It appears you don't have support to open PDFs in this web browser. To view this file, Open with your PDF reader
Abstract
Fullerene free organic chromophores are widely utilized to improve the efficacy of photovoltaic materials. Herein, we designed D-π-A-π-D form chromophores (TAZD1-TAZD5) via end-capped redistribution of donor moieties by keeping the same π-bridge and central acceptor unit for organic solar cells (OSCs). To analyze the photovoltaic characteristics of these derivatives, DFT estimations were accomplished at B3LYP/6–311 G (d,p) functional. Different investigations like frontier molecular orbital (FMO), absorption spectra (UV–Vis), density of states (DOS), binding energy (Eb), open circuit voltage (Voc), and transition density matrix (TDMs) were performed to examine the optical, photophysical and electronic characteristics of afore-mentioned chromophores. A suitable band gap (∆E = 2.723–2.659 eV) with larger bathochromic shift (λmax = 554.218–543.261 nm in acetonitrile) was seen in TAZD1-TAZD5. An effective charge transference from donor to acceptor via spacer was observed by FMO analysis which further supported by DOS and TDM. Further, lower binding energy values also supported the higher exciton dissociation and greater CT in TAZD1-TAZD5. Among all the designed chromophores, TAZD5 exhibited the narrowest Egap (2.659 eV) and maximum red-shifted absorption in solvent as well as gas phase i.e. 554.218 nm and 533.219 nm, respectively which perhaps as a result of the phenothiazine-based donor group (MPT). In a nutshell, all the tailored chromophores can be considered as efficient compounds for promising OSCs with a good Voc response, interestingly, TAZD5 is found to be excellent chromophores as compared to all these designed compounds.
You have requested "on-the-fly" machine translation of selected content from our databases. This functionality is provided solely for your convenience and is in no way intended to replace human translation. Show full disclaimer
Neither ProQuest nor its licensors make any representations or warranties with respect to the translations. The translations are automatically generated "AS IS" and "AS AVAILABLE" and are not retained in our systems. PROQUEST AND ITS LICENSORS SPECIFICALLY DISCLAIM ANY AND ALL EXPRESS OR IMPLIED WARRANTIES, INCLUDING WITHOUT LIMITATION, ANY WARRANTIES FOR AVAILABILITY, ACCURACY, TIMELINESS, COMPLETENESS, NON-INFRINGMENT, MERCHANTABILITY OR FITNESS FOR A PARTICULAR PURPOSE. Your use of the translations is subject to all use restrictions contained in your Electronic Products License Agreement and by using the translation functionality you agree to forgo any and all claims against ProQuest or its licensors for your use of the translation functionality and any output derived there from. Hide full disclaimer
Details
1 Khwaja Fareed University of Engineering & Information Technology, Institute of Chemistry, Rahim Yar Khan, Pakistan (GRID:grid.510450.5); Khwaja Fareed University of Engineering & Information Technology, Centre for Theoretical and Computational Research, Rahim Yar Khan, Pakistan (GRID:grid.510450.5)
2 University of Education Lahore, Department of Chemistry, Division of Science and Technology, Lahore, Pakistan (GRID:grid.508556.b) (ISNI:0000 0004 7674 8613)
3 Sukkur IBA University, Department of Education, Sukkur, Pakistan (GRID:grid.442838.1) (ISNI:0000 0004 0609 4757)
4 Universidade de Sao˜ Paulo, Departamento de Qu´ımica Fundamental, Instituto de Qu´ımica, Sao Paulo, Brazil (GRID:grid.11899.38) (ISNI:0000 0004 1937 0722)
5 King Saud University, Department of Chemistry, College of Science, Riyadh, Saudi Arabia (GRID:grid.56302.32) (ISNI:0000 0004 1773 5396)
6 Massachusetts General Hospital, Wellman Center for Photomedicine, Harvard Medical School, Boston, USA (GRID:grid.32224.35) (ISNI:0000 0004 0386 9924)