The advent of multidrug resistance among pathogenic bacteria is imperiling the worth of antibiotics, which have previously transformed medical sciences. The crisis of antimicrobial resistance has ...been ascribed to the misuse of these agents and due to unavailability of newer drugs attributable to exigent regulatory requirements and reduced financial inducements. Comprehensive efforts are needed to minimize the pace of resistance by studying emergent microorganisms, resistance mechanisms, and antimicrobial agents. Multidisciplinary approaches are required across health care settings as well as environment and agriculture sectors. Progressive alternate approaches including probiotics, antibodies, and vaccines have shown promising results in trials that suggest the role of these alternatives as preventive or adjunct therapies in future.
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•DFT and TDDFT calculations were performed on N-phenylaniline-triazol configured donor materials for efficient solar cells.•Six donor photovoltaic molecules (T1-T6) were designed by ...changing acceptor moieties of renowned synthesized TAZ-MeOTPA2 molecule.•The electronic, optical and photovoltaic properties were studied in detail.•The FMOs, DOS graphs, reorganization energies, open circuit voltage, TDM surfaces and charge transfer characteristics were evaluated.•The studied compounds are proposed to be better entrants for organic solar cell applications.•This work may provide useful means in designing of new photovoltaic compounds.
Considering the significant role of photovoltaic materials in diverse optoelectronic applications, N-phenylaniline-based six new donor molecules (T1-T6) are quantum chemically explored herein. Various parameters like frontier molecular orbital (FMO), density of states (DOS), transition density matrix (TDM) analysis, absorption maxima, reorganization energies of electron and hole, open circuit voltage (Voc), photophysical characteristics and charge transfer analysis have been estimated in order to understand the performance of newly designed molecules. End caped acceptors modification causes narrowing of HOMO-LUMO energy gap (2.99–3.33 eV) as compared to R (4.04 eV). All designed molecules exhibited absorption spectrum in the range of 334–370 nm in solvent phase and 324–403 nm in gas phase. T1-T6 show maximum charge transfer from HOMO to LUMO orbital which plays a key role in conductive materials. Dipole moment value of designed molecules in ground and excited states are found to be larger than reference molecule which suggested that our designed molecules have more solubility in organic solvent as compared to reference molecule. All designed molecules show better reorganizational energy of electron (0.0191–0.0273 Eh) and hole (0.0063–0.0187Eh). Among designed molecules T3 has lowest reorganizational energy of electron which means that it has highest charge mobility. The Voc with respect to HOMOdonor-LUMOPC61BM shows that designed molecules T1-T6 (Voc = 1.08–1.50 V) have better Voc as compared to R (Voc = 0.73 V). This theoretical framework proves that conceptualized molecules are superior and thus are recommended for the future construction of high performance organic solar cells.
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•Five non-fullerene organic molecules are designed from the BTP-Cl molecule.•The newly designed molecules have better photovoltaic parameters (such as charge mobility) due to the ...introduction of highly efficient acceptor moieties.•The entitled molecules exhibited better absorption coefficient in chloroform solvent as compared to the previously reported BTP-Cl molecule.•Efficient acceptor groups decreases about 10 times the band gap energy as compared to chlorine-based BTP-Cl molecule.
To enhance the efficiency of organic solar cells (OSCs), five non-fullerene π-conjugated acceptor molecules namely BTM1, BTM2, BTM3, BTM4 and BTM5 are designed from recently reported 16.5% efficient acceptor molecule BTP-Cl. The molecules in the present quantum chemical investigation consist of benzothiazole (BT) core with different chemical species on the terminal side. The optoelectronic study of BTM1-BTM5 reveals that BTM3 and BTM4 molecules are superior with respect to absorption range found at the wavelengths of 780 and 791 nm as compared to 746 nm of reference molecule BTP-Cl. Frontier molecular orbital (FMO) and transition density matrix (TDM) analysis are performed that give basic information about the distribution of charges among investigated molecules. All investigated molecules exhibit charge density spread over the entire molecules. The BTM4 and BTM5 molecules efficiently transfer their electron densities from highest occupied molecular orbital (HOMO) to lowest unoccupied molecular orbital (LUMO) with narrow bandgaps of 1.86 eV and 2.14 eV respectively. The electron mobility for BTM3 (0.00527), BTM4 (0.005820) and BTM5 (0.00539) are found less than BTP-Cl (0.00643). Similarly, BTM5 gives the least value of hole mobility (0.00558) as compared to BTP-Cl (0.00803). The binding energies of these molecules are also observed less (0.28 eV, 0.29 eV and 0.33 eV for BTM3, BTM4 and BTM5) in gas phase than BTP-Cl (0.35 eV). Also, BTM5 is tested with donor polymer PTB7-Th that provides further evidence for their interactions. It turned out that the structural tailoring at terminals can tune effectively the frontier molecular orbital energy levels, band gap, absorption spectra, open-circuit voltage, reorganization energy and binding energy value in investigated molecules. Our results suggest that the investigated molecules can serve as fine acceptor materials. Additionally, some investigated molecules can also be used as a hole and/or electron transport materials for OSCs.
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.
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 (
V
oc
) 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 (
λ
max
= 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 (
E
g
= 2.82 to 2.98 eV) which are lower than that of the reference molecule (3.05 eV). High
V
oc
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.
Graphical abstract
Highlights
Half-moon-shaped
fullerene-free acceptor molecules (
SN1-SN9
) are studied for organic solar cells applications.
Significant lowering of energy gap with concomitant red-shifting of the absorption spectra is achieved with end-group engineering.
The acceptors molecules show lower binding energy and excellent electron and hole reorganizational energies.
All acceptor molecules have remarkable optoelectronic properties compared to reference
R
.
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
•Ten novel compounds with naphthalene-fused octacyclic core are designed for solar cell applications.•Electronic, photophysical and photovoltaic features are explored using computational ...tools.•Augmented optoelectronic properties are predicted in proposed molecules.•The designed compounds are recommended for stable and efficient organic solar cells.
To meet the growing need for high-efficiency photovoltaic materials in today's high-tech applications, ten acceptor molecules (SH01-SH10) with naphthalene-fused octacyclic electron-donating central core NITT are proposed. End-capped structural-alterations on reference R (NITT-2F) with strong electron-drawing groups (A01-A10) are performed for attaining improved optoelectronic characteristics and possible applications in organic solar cells (OSCs). In comparison to the reference R (NITT-2F), key parameters such as FMO analysis, energy gap (Egap), open-circuit voltage (VOC), absorption spectra (λmax), excitation energy (Ex), transition density matrix (TDM) with binding energy (Eb), the density of states (DOS), reorganization energy of the electron (λe) and hole (λh), and charge transfer with PM6 donor substance are perceived. It is found that all proposed molecules (SH01-SH10) have a reduced energy gap (2.104–1.901 eV), a broader absorption spectrum (707–820 nm), and smaller excitation energy (1.75–1.51 eV) as compared to reference molecule NITT-2F values 2.132 eV, 675 nm and 1.79 eV respectively. The significant charge transfers and 0.23 eV decrease in the Egap is noted for the designed molecule SH05. Results confirmed that all proposed molecules, especially SH05 could be an excellent choice for OSCs candidate due to the combination of strong electron-withdrawing effect in end-capped acceptor unit and extended conjugation, as well as its promising photovoltaic properties, which include the lowest Egap (1.901 eV), highest λmax (820 nm (in chloroform) and 729 nm (in gas phase)) with Ex values of 1.51 and 1.70 eV respectively, slightest electron mobility (λe = 0.0090 eV) and hole mobility (λh = 0.0073 eV), highest ionization potential (6.826 eV) and electron affinity (3.384 eV), and fine value of VOC=1.02 V with respect to (ǀEPM6HOMOǀ - ǀESH05LUMOǀ). End-capped acceptor alterations are an acceptable way to attain the desired optoelectronic characteristics demonstrated in this research work. This study can be essential in achieving efficient novel non-fullerene OSCs with higher performance, low cost, and higher optical absorption coefficient. Thus, proposed molecules (SH01-SH10) with proficient electron and hole transfer mobilities and optoelectronic features are recommended to develop higher-efficiency solar cells.
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Fabrication of stable novel nonlinear optical (NLO) materials is tremendously demanding owing to their ubiquitous optoelectronic applications. For meeting the briskly expanding demands of novel NLO ...materials, herein we made an attempt to design alkali metals (Li, Na and K) doped 2N-atoms functionalized corannulene (C18N2H10) complexes. Geometric, thermodynamics, electronics and NLO properties of newly designed complexes are explored by using density functional theory (DFT) method. The computational results revealed that doped complexes exhibit excellent thermodynamic stabilities with binding energy of −28.57 kcalmol-1. The HOMO-LUMO (EH-L) energy gap is narrowed considerably and the smallest EH-L gap is executed 1.01 eV. Time-dependent density functional theory (TD-DFT) calculations demonstrate that these complexes are transparent in the ultra violet (UV) region. Natural bond orbitals (NBOs), total density of state (TDOS) and partial density of state (PDOS) and non-covalent interaction (NCI) analyses are performed to confirm the charge transfer, the participation of different fragments and type of the interaction respectively. The highest first hyperpolarizability of 4.84 × 104 au is computed for IV-ex isomer of series Na@2N-Cor. These fascinating results will attract the high research interest of equally theoretical as well as experimental researchers for developing high performance NLO materials.
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•Theoretical study on alkali metals (Li, Na and K) doped 2N-atom functionalized corannulene (C18N2H10) complexes is executed.•Geometric, thermodynamics, electronics and NLO properties of designed complexes are explored using DFT method.•All doped 2N-atom functionalized corannulene exhibited significant thermodynamic stability up to −28.57 kcalmol-1.•Na@2N-Cor complex displayed the highest first hyperpolarizability value (4.84 × 104 au) among all designed complexes.•Studied complexes are recommended for future NLO applications.
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•13 stable isomers of N-atom functionalized corannulene by alkali metals (Li, Na, K) doping are investigated.•All doped complexes exhibited significant thermodynamic ...stability.•Significant reduction of HOMO-LUMO gap is observed upon alkali metals doping.•Isomer V of Na@Cora-1N series exhibited eye-catching NLO response of 4.84x104 au.•The studied compounds are proposed to be better entrants for modern NLO applications.•This theoretical framework is a novel strategy to develop new NLO materials.
Nonlinear optical (NLO) materials are gaining immense scientific attention in recent years due to their applications in diverse domains. An attempt is made for the first time in this study to theoretically design alkali metals (Li, Na, and K) doped 1 N-functionalized corannulene molecules. DFT method is used to investigate their geometric, thermodynamic stability, electronic and NLO properties. The EH-L gap is significantly reduced upto1.17 eV for doped isomers. The highest calculated first hyperpolarizability of the designed complexes is found to be 4.84x104 au. NBO, NCI, TDOS and PDOS analyses are used to confirm the charge transfer, type of the interaction and the participation of different fragments, respectively. TD-DFT calculations show that these molecules are transparent in the UV region and almost all isomers show λmax in the visible region. This novel approach with comparatively higher static first hyperpolarizability values will open up new possibilities for both theoretical and experimental researchers to develop novel NLO materials.
Herein, we planned to architect novel N-shaped environmental friendly organic solar cells (EFOSCs) based on dipyrrolo 2,3-b:20,30-epyrazine-2,6 (1H,5H)-dione (PzDP) type DPDV molecule. The cyano ...(−C≡N) group of 4,5-dicyano-2-vinyl imidazole (vinazene) present as end-capped acceptor in DPDV is replaced with non-toxic electron-withdrawing groups −CF
3
, −SO
3
H, −NO
2
and series (DPDV-1 to DPDV-6) of N-shaped novel photovoltaic materials are quantum chemically designed. A detail density functional theory (DFT) and time-dependent DFT (TDDFT) assisted structure–property relationship has been studied to explore photovoltaic, photophysical, and optoelectronic properties of environmental friendly proposed N-shaped molecules (DPDV-1 to DPDV-6). Transition density matrix (TDM) heat maps, open-circuit voltage (
V
oc
), exciton binding energy (
E
b
), transition energy (
E
x
), hole and electron reorganization energy (
λ
h
,
λ
e
), UV–Visible, density of state (DOS), overlap DOS (ODOS) and PTB7-donor polymer-based charge transfer analysis have been executed. Results confirmed that −C≡N free −CF
3
, −SO
3
H, −NO
2
based-environmental friendly proposed compounds exhibited better and comparable results to − C≡N based (vinazene) reference compound. N-shaped developed molecules (DPDV-1 to DPDV-6) exhibited red-shift an absorption maximum in the span of 523–566 nm. The lowest electron mobility and binding energy values 0.0003 eV, 1.64 eV respectively are represented by DPDV-2. The lowest hole mobility value 0.003 eV is given by DPDV-4. Proficient hole, electron reorganization energy values, and successful charge transfer in HOMO
PTB7
-LUMO
Acceptor
film confirm the utilization of developed compounds in organic solar cell (OSC) films. All results proved that developed molecules not only better to synthesized compound in terms of optoelectronic features but also holds environmental friendly characteristics. This theoretical insight will offer an effective −C≡N-free strategy to develop future EFOSCs along with novel N-shaped environmental friendly materials for OSCs applications.
Graphical Abstract
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