Efficient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells.

One key strategy to further improve the power conversion efficiency (PCE) of organic solar cells (OSCs) is to incorporate various complementary functional groups in a molecule. Such strategies proved attractive for tuning the photovoltaic performances of the materials and can show a much higher absorption phenomenon with narrower band gaps. Despite the outstanding benefits, materials selection and their efficient modeling is also an extremely challenging job for the development of OSCs materials. In this manuscript, we proficiently developed an efficient series of small molecule-based non-fullerene acceptors (SM-NFAs) SN1-SN9 for OSCs and characterized by density functional theory (DFT) and time-dependent DFT (TD-DFT). The characteristics required to estimate electron and hole mobility, and open-circuit voltage (Voc) were investigated by optimizing the geometrical parameters, absorption spectra, exciton binding energy, frontier molecular orbitals (FMOs), electronic structures, and charge transfer rates. The outcomes of these materials showed that all newly constructed small-molecule-based non-fullerene acceptors exhibit broader and better absorption efficiency (λmax = 761 to 778 nm) and exciton dissociation, while much lower LUMO energy levels which may help to enhance the reorganizational energies. Further, a narrow bandgap also offers better photovoltaic properties. Hence, the designed molecules exhibited narrow bandgap values (Eg = 2.82 to 2.98 eV) which are lower than that of the reference molecule (3.05 eV). High Voc and photocurrent density values with lower excitation and binding energies eventually increase the PCEs of the OSC devices. The obtained results have shown that designed molecules could be effective aspirants for high-performance OSCs.

Ab Initio Study of Two-Dimensional Cross-Shaped Non-Fullerene Acceptors for Efficient Organic Solar Cells.

In the present work, five novel non-fullerene acceptor molecules are represented to explore the significance of organic solar cells (OSCs). The electro-optical properties of the designed A-D-A-type molecules rely on the central core donor moiety associated with different halogen families such as fluorine, chlorine, and bromine atoms and acyl, nitrile, and nitro groups as acceptor moieties. Among these, M1 exhibits the maximum absorption (λmax) at 728 nm in a chloroform solvent as M1 has nitro and nitrile groups in the terminal acceptor, which is responsible for the red shift in the absorption coefficient as compared to R (716 nm). M1 also shows the lowest value of the energy band gap (2.07 eV) with uniform binding energy in the range of 0.50 eV for all the molecules. The transition density matrix results reveal that easy dissociation of the exciton is possible in M1. The highest value of the dipole moment (4.6 D) indicates the significance of M4 and M2 in OSCs as it reduces the chance of charge recombination. The low value of λe is given by our designed molecules concerning reference molecules, indicating their enhanced electron mobility. Thus, these molecules can serve as the most economically efficient material. Hence, all newly designed non-fullerene acceptors provide an overview for further development in the performance of OSCs.

Novel quad-rotor-shaped photovoltaic materials: first example of fused-ring non-fullerene acceptors with proficient photovoltaic properties for high-performance solar cells.

Development of novel materials for organic solar cells is a booming area of current research. Fused-ring electron accepters are the potential agents of revolution in organic photovoltaic devices and revealing high efficiency in organic solar cells. This study highlights the novel quad-rotor-shaped molecules as first example of efficient fused-ring non-fullerene acceptor materials with proficient photovoltaic parameters for their utilization in high-performance organic solar cells. First time, eight quad-rotor-shaped fused-ring electron accepters (QRFR-1-QRFR-8) are developed via modulating end-caps of experimentally synthesized (BFTT-TN) molecule (QRFR). Optoelectronic properties of proposed molecules are determined using frontier molecular orbitals (FMO), UV-Visible, density of state (DOS), overlap DOS (ODOS), transition density matrix (TDM) heat maps, open circuit voltage (Voc), binding energies (Eb), reorganization energy of electron (λe), hole (λh), charge transfer analysis, and compared with reference QRFR. All proposed fused-ring electron accepters disclose less energy gap and λmax in near IR region than QRFR after end-capped engineering. Highest Voc with respect to HOMOPM6-LUMOacceptor is found 1.66 V in QRFR-6 than QRFR (1.63 V). Eb values of QRFR-1-QRFR-8 are found better and comparable with QRFR. The λe is found smaller than QRFR in all molecules except QRFR-5. The proposed quad-rotor-shaped molecules exhibit proficient photovoltaic features and can serve as best candidate for organic solar cells when blended with PM6 film. This study not only enlightens the researchers to use end-capped reforms as effective tactic for designing materials, but also provides novel quad-rotor-shaped materials to experimentalist for synthesis and their usage in future application of organic solar cells.

Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells.

Non-fullerene small molecular acceptors (NFSMAs) exhibit promising photovoltaic performance which promoted the rapid progress of organic solar cells (OSCs). In this study, an attempt is done to explore indenothiophene-based high-performance small molecular electron acceptors for organic solar cells. We have designed five acceptor molecules (M1-M5) with strong donor moiety indenothiophene linked to five different end-capped group acceptor moieties: diflouro-2-methylene-3-oxo-2,3-dihydroindene-1-ylidene)malononitrile (A1), 1-(dicyanomethylene)-2-methylene-3-oxo-2,3-dihydro-1H-indene-5,6-dicarbonitrile (A2), methyl-6-cyano-3-(dicyanomethylene)-2-methylene-1-oxo-2,3-dihydro-1H-indene-5-carboylate (A3), 2-(6-cyano-5-fluoro-2-methylene-3-oxo-2,3 dihydro-1H-indene-1-ylidene)malononitrile (A4), and (Z)-methyl 3-(benzo [c][1,2,5]thiadiazol-4-yl)-2-cyanoacrylate (A5) respectively. The structure-property relationship was studied and effects of structural modification on the optoelectronic properties of these acceptors (M1-M5) were determined systematically by comparing it with reference molecule R, which is recently reported as excellent non-fullerene-based small acceptor molecule. Among all designed molecules, M5 is proven as a suitable candidate for organic solar cell applications due to better photovoltaic properties including narrow HOMO-LUMO energy gap (2.11 eV), smallest electron mobility (λe = 0.0038 eV), highest λmax values (702.82 nm in gas) and (663.09 nm in chloroform solvent) and highest open-circuit voltage (Voc = 1.49 V) with respect to HOMOPTB7-Th-LUMOacceptor. Our results indicate that introducing more end-capped electron-accepting units is a simple and effective alternative strategy for the design of promising NFSMAs. This theoretical framework also proves that the conceptualized NFSMAs are superior and thus are recommended for the future construction of high-performance organic solar cell devices. Graphical abstract.

Composition and source apportionment of saccharides in aerosol particles from an agro-industrial zone in the Indo-Gangetic Plain.

The characterization of saccharidic compounds in atmospheric aerosols is important in order to retrieve information about organic carbon sources and their transport pathways through the atmosphere. In this study, composition and sources of saccharides in PM10 were determined in a South Asian megacity (Faisalabad) during the year 2015 - 2016. PM10 sampled on quartz filters was analyzed by anion exchange chromatography for the selected saccharidic compounds. The average PM10 concentration was found to be 744 ± 392 µg m-3, exceeding the daily limits proposed by Pak-EPA (150 µg m-3), US-EPA (150 µg m-3), and WHO (50 µg m-3). The average total saccharidic concentration was found to be 2820 ± 2247 ng m-3. Among the different saccharidic categories, anhydrosugars were the most abundant in concentration followed by primary sugars and sugar alcohols. The correlation and principal component analysis indicated emissions from biomass combustion, soil suspensions from areas such as farmlands having high microorganism activity, and biogenic emissions such as airborne fungal spores and vegetation detritus as major sources of saccharides in the aerosol samples.