Hole transport materials (HTMs), especially dopant-free hole transport materials, are getting attention in enhancing the power conversion efficiencies and stabilities of organic solar cells (OSCs). ...Herein, we have designed efficient dopant-free HTMs (DM1–DM5) from an outstanding synthetic DFM molecule (having 20.6% PCE). Photo-physical, photovoltaic, optoelectronic and structural-property relationship of newly designed molecules are extensively studied and compared with DFM (
R
). Density functional theory (DFT) and time-dependent-density functional theory (TD-DFT) have been employed to investigate the alignment of frontier molecular orbitals (FMOs), optical properties, density of states along with transition density matrix, binding and excitation energy, reorganizational energies and for open-circuit voltages of all newly designed molecules. Red-shifting in absorption spectrum offers high power conversion efficiencies, and our tailored molecules exhibit red-shifting in absorption spectrum (
λ
max
= 391–429 nm) as compared to
R
(
λ
max
= 396 nm). In addition, our all designed molecules expressed better hole transport ability (
λ
h
= 0.0056–0.0089 eV) as compared to
R
(
λ
h
= 0.0101 eV). Similarly, DM1
–
DM5 disclosed narrow HOMO–LUMO energy gap which causes maximum charge transfer from excited HOMO to excited LUMO. The theoretical study of DM3/PC
61
BM and DM3/Y6 complexes is also performed in order to understand the shifting of charge between donor and acceptor molecules. Results of all analysis clearly show the efficient designing of dopant-free (DM1–DM5) molecules and their possible potential to fabricate a high performance and stable organic solar cells devices. Therefore, the theoretical proposed molecules are recommended to experimentalists for future highly efficient organic solar cells.
Graphical abstract
The current study was conducted to assess the hematological and histopathological changes in major carp (
Catla catla
) exposed to different concentrations of copper (Cu) and cadmium (Cd). For this ...purpose,
Catla catla
fish, weighing approximately 230–235 g, were randomly divided into four groups and then exposed to acute doses of Cu (1.25 ppm), Cd (4.5 ppm), and their mixture (2.25 ppm) for 96 h and then 20, 30, and 40% respectively for a period of 30 days. Results showed that red blood cells (RBCs), hemoglobin (Hb), hematocrit (Hct), lymphocyte, and monocyte decreased significantly, while the total white blood cell count and neutrophil population significantly increased in experimental groups as compared with the control one. Histopathological examination of liver tissues showed karyorrhexis, hepatic cells degeneration, congestion, and hemorrhages. Microscopic analysis of gills’ sections revealed lamellar atrophy, telangiectasia, and necrosis of lamellar epithelial cells. In the kidneys, different histopathological ailments like atrophy of glomeruli, necrosis of renal tubular cells, increased urinary spaces, degeneration of renal tubules, and melanomacrophage aggregates were observed, while in the intestine, atrophy of villi, sloughing of epithelial villi, and congestion were seen after 30 days of exposure. In conclusion, the study indicates that exposure to Cu and Cd for longer period of time causes adverse hematological and histopathological changes in
Catla catla
fish.
The Internet-of-Things (IoT) is the future of the Internet, where everything will be connected. Studies have revealed that fog/edge computing-based services will play a major role in extending the ...cloud by carrying out intermediary services at the edge of the network. Fog/edge computing-based IoT's (FECIoT) distributed architecture enhances service provisioning along the Cloud-to-Things continuum, thereby making it suitable for mission-critical applications. Furthermore, the proximity of fog/edge devices to where the data is produced makes it stand-out in terms of resource allocation, service delivery, and privacy. From the business perspective, FECIoT will lead to a boom and spring up of small-to-medium-sized enterprises, thereby encouraging inclusion for all. To this end, we present a comprehensive survey on state-of-the-art IoT literature over the period 2008-2018 and propose the FECIoT framework which covers the enabling technologies, services, and open research issues. A tutorial approach is employed, progressing from basic to more advanced concepts within the IoT domain. Lastly, we show how FECIoT can be deployed in real-life cyber-physical systems, such as the intelligent transportation system, smart grid, smart health-care, smart homes, and smart environment.
Recently, end-capped acceptors tailoring approach has attracted many researchers because of unceasing higher power conversion efficiencies (PCEs) of resulted compounds. By keeping in view, the ...crucial role of NFAs in bulk-heterojunction OSCs, herein, we molecularly engineered five new non-fullerene acceptor materials (
Y6A1-Y6A5
) by modifying a recently synthesized
Y6
molecule (
R
), having 18% power conversion efficiency when combined with
D18
donor polymer. The structural-elemental connection, physical-chemical, optoelectronic, and photovoltaic characteristics of novel deigned and reference material (
R
) are studied with advanced quantum-chemical modulations. Density functional theory and time dependent-density functional theory has been employed through various basis sets to investigate the designed molecules theoretically. Interestingly, all of the newly modeled materials displayed lower excitation energies with lower HOMO-LUMO energy-gaps in-contrast with
R
molecule. Moreover, a red-shifted absorption and lower reorganizational energies of electron and hole are also a novel feature of these designed materials. The lower binding energy values of modeled materials offers better charge separation and high photo-current density (
J
sc
) as compared to
R
. Transition density analysis, open circuit voltage, and molecular electrostatic potential analysis suggested that end-capped acceptors alteration of
R
molecule is an efficient approach for tuning the optoelectronic properties of non-fullerene-based acceptor molecules (
Y6A1-Y6A5
). In last, composite study of donor: acceptor (
D18:Y6A2)
complex has also been carried-out to realize the charge transfer process at the donor-acceptor interface. After all investigations, we hope that our theoretical modeled materials are superior than
Y6
molecule, therefore, we endorse these materials for the synthesis to prepare highly-efficient BHJ-OSCs devices.
Graphical abstract
Bisphenol A (BPA) is one of the highest volume chemicals produced in the world and is frequently used in dental sealants, water bottles, food, and beverage packaging. Due to persistent applications, ...BPA has become a potential threat to a variety of organisms including public health. In this study, a total of 80 bighead carps were randomly placed in different four groups (A–D). Fish in groups B, C, and D were exposed to BPA @500, 1000, and 1500 μg/L, respectively for 60 days. Fish in group A served as an untreated control group. The body weight was significantly decreased while the absolute and relative weight of different visceral organs increased significantly (
p
< 0.05) in fish exposed to higher concentration (1500 μg/L) of BPA. Results on proximate analysis showed significantly lower values of crude proteins, lipids, and moisture contents while increased contents of ash in muscles of treated fish. The erythrocyte counts, hemoglobin concentration, lymphocytes, and monocytes significantly decreased while total leukocyte and neutrophil counts significantly increased in treated fish. Results exhibited that different serum biochemistry parameters like serum albumin and total proteins decreased significantly (
p
< 0.05) while alanine aminotransferase (ALT), aspartate aminotransferase (AST), and alkaline phosphatase (ALP), urea, creatinine, glucose, cholesterol, and lactate dehydrogenase (LDH) increased significantly (
p
< 0.05) in treated fish. Histopathological ailments like pyknosis, degeneration of glomeruli, increased Bowman’s space, ceroid formation in kidneys while ceroid formation, hemorrhages, pyknosis, karyorrhexis, karyolysis, nuclear hypertrophy, and eccentric nuclei were observed in the liver of treated fish. Histological observation of different sections of the brain of treated fish exhibited degeneration of neurons in the cerebellum, lipofuscin deposition, microgliosis, necrotic neurons, inflammatory cells, and hemorrhage. Results on light microscopic observation of different sections of the heart of bighead carp revealed necrosis, inflammatory reaction, neutrophilic myocarditis, and hemorrhages. In conclusion, it is suggested that BPA induces adverse effects on physical, blood-biochemical parameters, and histopathological changes in multiple visceral tissues of exposed fish.
Non fullerene small acceptor molecules in organic photovoltaics are proven beneficial than the traditional fullerene based acceptors for their fine contribution in organic solar cells. Researchers ...are constantly doing efforts for designing novel acceptor materials with promising photovoltaic properties. Designing of novel molecules by end-capped modifications is a convenient strategy to obtain high efficiency acceptor molecules for OSCs. Herein, we studied optoelectronic characteristics of five novel acceptor–donor–core–donor–acceptor configured small acceptor molecules (
S1
–
S5
) after end-capped modifications of recently synthesized DF-PCIC molecule. Designed molecules
S1
–
S5
consist of 1,4-difluorobenzene (as central core), 4,4-bis(2-ethylhexyl)-2,6-dimethyl-4
H
-cyclopenta1,2-b:5,4-b′dithiophene as donor which directly attached with different end-capped acceptors. The electronic and optical properties of newly designed (
S1
–
S5)
molecules are examined and compared with reference molecule with the aid of DFT and TD-DFT. Certain key parameters like frontier molecular orbitals analysis, density of states, dipole moment, binding energy along with transition density matrix, excitation energy, charge mobility, absorption maxima and charge transfer analysis have been performed in order to explore the photo-physical, optoelectronic and photovoltaic properties of designed and reference molecule. Out of newly designed structures,
S4
displayed lowest energy band-gap (2.25 eV) with red-shifting in absorption spectrum (λ
max
= 712.43 nm) in chloroform which disclosed the perfect relationship between end-capped acceptor with large electron withdrawing character through extended conjugation. Similarly,
S1
exhibited highest value (1.53 V) of open circuit voltage (V
oc
) with respect to
PTB7-Th
donor material owing to lower values of λ
e
. Designed molecules exhibit better electron and hole mobility as compared to reference molecule
R
. All molecules express better absorption maximum, open circuit voltage, low excitation energies, comparable binding energies, large dipole moment and efficient electron and hole transport as compared to reference molecules. So, results these parameters suggest that end-capped modification is a convenient strategy in order to enhance the efficiency of OSCs. Therefore, conceptualized molecules are recommended to experimentalist for out-looking future developments of highly efficient solar cells.
Graphic abstract
Heterocyclic compounds with excellent nonlinear optical (NLO) properties are highly significant and have many potentials uses in various fields such as nuclear science, optoelectronics etc. Herein, ...an organic dye JK-201 was used theoretically to design a series of novel D-π-A based NLO molecules (DTA1-DTA12). This novel series of NLO molecules was quantum chemically designed by structural tailoring at the 1st π-spacer and acceptors unit of the JK-201 molecule. To explore the effect of spacers and acceptors on the electronic, photophysical, and NLO properties of DTA1-DTA12, density functional theory (DFT) investigations were performed for different simulation analyses. UV–Vis spectra revealed that all these novel compounds exhibited broader absorption spectra with the largest shift and a narrowed bandgap (1.84–2.07 eV) compared to the parent molecule (JK-201). Among all the designed compounds, the largest redshift was examined in DTA11 (538.99 nm). Furthermore, with the help of frontier molecular orbital (FMO) study, charge transfer processes between the orbitals and chemical reactivity of designed molecules were explained. Moreover, the Energy gap (ELUMO-EHOMO) was also used to express global reactivity parameters (GRPs). These GRP findings evaluated that all molecules (DTA1-DTA12) had higher global softness (σ = 13.15–14.77 a.u) and lower hardness (η = 0.034–0.038 a.u) values, which indicated that these compounds were more reactive. Nevertheless, significantly higher NLO behavior was examined in all compounds. Overall, compound DTA5 showed a larger value of the linear polarizability (<α>= 2868.08 a.u.), while compound DTA12 displayed a larger hyperpolarizability (βtotal = 268494.71 a.u) value. This present work presented that by controlling the type of π-spacer and acceptor units, metal-free NLO materials can be designed, which can be valuable for hi-tech NLO applications.
Isatin-core-containing ligands were synthesized by reacting an equimolar ratio of isatin with ethanolamine and anthranilic acid, respectively. The ligands were characterized by using FT‐IR, UV–Vis,
1
...H-NMR, ESIMS and elemental analysis. The synthesized ligands were further complexed with transition metal ions in a 1:2 molar ratio. Metal complexes were also characterized by physical, analytical and spectral methods in addition to molar conductance and magnetic moment measurements. The DFT calculations at B3LYP/6–311 + + G(d,p) level were accomplished for comparative study of isatin-based compounds. A good agreement among experimental UV–Vis, FT-IR and corresponding DFT results was found, which confirmed the purity of the studied compounds. The antimicrobial profile of all the compounds was evaluated by testing their antibacterial activity against two species of Gram-positive bacteria (
Staphylococcus aureus, Streptococcus pyogenes
) and two species of Gram-negative bacteria (
Pseudomonas syringae, Escherichia coli
) and antifungal activity against three species of fungi (
Aspergillus niger, Rhizopus stolonifer
and
Trichoderma spirale
) using the disk diffusion method. Moreover, the compounds were also investigated for antioxidant activity using phosphomolybdate and DPPH assays. The ligands revealed moderate activity against targets, which increased further upon complexation with different metal ions due to the chelation process. In addition, ANOVA and Tukey test for the experimental results of biological activities for all the prepared compounds supported the significant difference in all preclinical treatments’ performance. The results showed that the isatin metal-based compounds are potent for being active as antimicrobial and antioxidant prototypes.
Graphical abstract
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 c1,2,5thiadiazol-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 (
λ
e
= 0.0038 eV), highest
λ
max
values (702.82 nm in gas) and (663.09 nm in chloroform solvent) and highest open-circuit voltage (
V
oc
= 1.49 V) with respect to HOMO
PTB7-Th
–LUMO
acceptor
. 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
Adsorption of SO2 on pure B12P12 and Zn-doped B12P12 is investigated through density functional theory methods. Zn adsorption on BP delivers four optimized geometries: B-Top, P-top, b64, and ...ring-enlarged geometry with adsorption energies of −57.12 kJ/mol, −14.50 kJ/mol, −22.94 kJ/mol, and −14.83 kJ/mol, respectively. The adsorption energy of SO2 on pristine boron phosphide is −14.92 kJ/mol. Interaction of SO2 with Zn-doped boron phosphide gives four different geometries with adsorption energies of −69.76 kJ/mol, −9.82 kJ/mol, −104.92 kJ/mol, and −41.87 kJ/mol. Geometric parameters such as dipole moment, QNBO, frontier molecular orbital analysis, PDOS, and global indices of reactivity are performed to visualize the changes in electronic properties of B12P12 after Zn and SO2 adsorption.
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