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Rabia Saleem

Bio: Rabia Saleem is an academic researcher from University of Agriculture, Faisalabad. The author has contributed to research in topics: Band gap & Acceptor. The author has an hindex of 3, co-authored 3 publications receiving 15 citations.

Papers
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Journal ArticleDOI
TL;DR: In this article, a quantum chemical analysis of four star-shaped anisotropic acceptor molecules (A1-A4) having acceptor-acceptor- acceptor′-acceptors (A-A′-A) architecture has been performed for solar cell applications.

34 citations

Journal ArticleDOI
TL;DR: In this article, a recently synthesized photoactive donor named fluorinated thienyl-substituted benzodithiophene (DRTB-FT), modified with four novel end capped acceptor molecules, has been investigated through different electrical, quantum, and spectrochemical techniques for its enhanced electro-optical and photovoltaic properties.
Abstract: A recently synthesized photoactive donor named fluorinated thienyl–substituted benzodithiophene (DRTB-FT), modified with four novel end capped acceptor molecules, has been investigated through different electrical, quantum, and spectrochemical techniques for its enhanced electro-optical and photovoltaic properties. DRTB-FT was connected to 2-methylenemalononitrile (D-1), 2-methylene-3-oxobutanenitrile (D-2), 2-(2-methylene-3-oxo-2,3-dihydro-1H-inden-1-ylidene) malononitrile (D-3), and 3-methyl-5methylene-2-thioxothiazolidin-4-one (D-4) as terminal acceptor moieties. The architectural D-1 and D-3 molecules owe reduced optical band gap of 2.45 and 2.28 eV benefited from A-D-A configuration and have broaden maximum absorption band (λmax) at 617 and 602 nm in polar organic solvent (chloroform). Reduced optical band gap sets the ease for enhanced absorption. Reorganization energy of electron (λe) of D-3 molecule (0.00397 eV) was smaller among all which disclosed its greater mobility of conducting electrons (ICT). Larger values of dipole moment (μ) of D-1 (5.939 Debye) and D-3 (3.661 Debye) molecules in comparison to R indicated greater solubilities of the targeted molecules. Among the tailored molecules, D-3 showed the lowest binding energy of 0.25 eV in solvent phase and 0.08 eV in gaseous phase. The voltaic strength of the designed molecules was examined with respect to fullerene derivative (PC61BM) which exposed that D-1 is the best choice for achieving higher PCE. TDM (transition density matrix), DOS (density of states) analysis, and binding energies all were estimated at MPW1PW91/6-31G (d, p) level of DFT (density functional theory).

25 citations

Journal ArticleDOI
01 Feb 2021
TL;DR: In this paper, four small molecules B1, B2, B3 and B4 based on donor-acceptor-donor -acceptoracceptor -donor/acceptor/donor combination were designed by making structural modifications in R.
Abstract: In this paper, four small molecules B1, B2, B3 and B4 based on donor–acceptor–donor–acceptor–donor (D-A-D-A-D) combination were designed by making structural modifications in R. The designed molecu...

14 citations


Cited by
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Journal ArticleDOI
01 Feb 2021-Optik
TL;DR: In this article, an effort has been made to design four new (A2π-A1-π-π -A2) type acceptor molecules (MOL1, MOL2,MOL3, and MOL4) to study their optoelectronic properties and their application in improving the efficiency of OSCs.

42 citations

Journal ArticleDOI
TL;DR: In this paper , a detailed theoretical consideration under DFT and TD-DFT methods was given to explore wavelength dependent (absorption maxima, first excitation energy, light harvesting efficiency), electronic (FMO, DOS, TDM), reactivity (IP, EA, MEP), and charge transfer parameters (Voc, FF) of selected molecules (SM1-SM4) in systematic way.

38 citations

Journal ArticleDOI
TL;DR: In this article, a detailed theoretical consideration under DFT and TD-DFT methods was given to explore wavelength dependent (absorption maxima, first excitation energy, light harvesting efficiency), electronic (FMO, DOS, TDM), reactivity (IP, EA, MEP), and charge transfer parameters (Voc, FF) of selected molecules (SM1-SM4) in systematic way.

38 citations

Journal ArticleDOI
TL;DR: In this article, a quantum chemical analysis of four star-shaped anisotropic acceptor molecules (A1-A4) having acceptor-acceptor- acceptor′-acceptors (A-A′-A) architecture has been performed for solar cell applications.

34 citations

Journal ArticleDOI
TL;DR: In this paper, four new BDTS-2DPP-based donor molecules were designed, flanked with variable non-fullerene end-capped acceptor units namely, 2-methylenemalanonitrile (BDTS1), methyl 2-cyanoacrylate (BDts2), 2-(5,6-difluoro-2-methylene-3-oxo-2,oxo,2,3-dihydroinden-1-ylidene), and 3-methylmethyl-5-methyl

31 citations