Exploration of charge transfer analysis and photovoltaics properties of A-D-A type non-fullerene phenazine based molecules to enhance the organic solar cell properties.

To intensify the photovoltaic properties of organic solar cells, density functional theory (DFT) based computational techniques were implemented on six non-fullerene A-D-A type small molecules (N1-N6) modified from reference molecule (R) which consists of phenazine fused with 1,4- Dimethyl-4H-3,7-dithia-4-aza- cyclopenta [α] pentalene on both sides with one of its phenyl rings acting as the central donor unit, further attached with 2-(5,6-Difluoro-2-methylene-3-oxo-indan-1-ylidene)-malononitrile acceptor groups at terminal sites. All proposed compounds have a phenazine base modified with a variety of substituents at the terminals. Transition density matrix, density of states, frontier molecular orbitals, intramolecular charge transfer abilities and optoelectronic properties of these compounds were investigated using B3LYP/6-31G (d, p) and B3LYP/6-31G++ (d,p) level of theory. All six designed compounds exhibited a bathochromic sift in their λmax as compared to the R molecule. All designed molecules also have reduced band gap and smaller excitation energy than R. Among all, N6 exhibited highest λmax and lowest bandgap as compared to reference molecule indicating its promising photovoltaic properties. Decreased hole and electron reorganization energy in several of the suggested compounds is indicative of greater charge mobility in them. PTB7-Th donor was employed to calculate open circuit voltage of all investigated molecules. N1-N5 molecules had improved optoelectronic properties, significant probable power conversion efficiency as evident from their absorption aspects, high values of Voc, and fill factor, compared to R molecule. Designed A-D-A type NF based molecules make OSCs ideal for use in wearable devices, building-integrated photovoltaics and smart fabrics.

Amplifying the photovoltaic properties of phenylene dithiophene core based non-fused ring by engineering the terminal acceptors modification to enhance the efficiency of organic solar cells.

In this study, a series of eight non-fused rings-based semiconducting acceptors (AR1-AR8) were computationally developed by making modifications to the parent molecule (PTICO). In this study, a DFT analysis was conducted at an accurately chosen level of theory to gather a comprehensive inventory of the optoelectronic characteristics of AR1-AR8 and PTICO. The findings indicate that all recently developed molecules exhibit a bathochromic shift in their maximum UV-visible absorbance (λmax) with a smaller band gap (Eg). AR1 has demonstrated the most significant red shift in UV-visible absorbance and possesses the smallest Eg when compared to other recently developed acceptors. AR2 acceptor has shown the best results both as electron and hole-transporting materials owing to its smallest value of reorganization energy for electrons and holes. J61 donor was engaged to calculate the open-circuit voltage (VOC) and the highest VOC with maximum FF % value was observed in AR4. The investigation of charge transfer was also conducted utilizing J61 in conjunction with the AR4 acceptor. Natural transition orbitals (NTO) have also been inspected to recognize the percentage electron transport contribution (% ETC) from the ground state to the first excites state (S0 to S1). The findings of this research suggest that the modified acceptors exhibit potential for practical implementation in the development of organic solar cells that possess improved photovoltaic performance.

Magnetic metal-organic frameworks immobilized enzyme-based nano-biocatalytic systems for sustainable biotechnology.

Nanobiocatalysts, in which enzyme molecules are integrated into/onto multifunctional materials, such as metal-organic frameworks (MOFs), have been fascinating and appeared as a new interface of nanobiocatalysis with multi-oriented applications. Among various nano-support matrices, functionalized MOFs with magnetic attributes have gained supreme interest as versatile nano-biocatalytic systems for organic bio-transformations. From the design (fabrication) to deployment (application), magnetic MOFs have manifested notable efficacy in manipulating the enzyme microenvironment for robust biocatalysis and thus assure requisite applications in several areas of enzyme engineering at large and nano-biocatalytic transformations, in particular. Magnetic MOFs-linked enzyme-based nano-biocatalytic systems offer chemo-regio- and stereo-selectivities, specificities, and resistivities under fine-tuned enzyme microenvironments. Considering the current sustainable bioprocesses demands and green chemistry needs, we reviewed synthesis chemistry and application prospects of magnetic MOFs-immobilized enzyme-based nano-biocatalytic systems for exploitability in different industrial and biotechnological sectors. More specifically, following a thorough introductory background, the first half of the review discusses various approaches to effectively developed magnetic MOFs. The second half mainly focuses on MOFs-assisted biocatalytic transformation applications, including biodegradation of phenolic compounds, removal of endocrine disrupting compounds, dye decolorization, green biosynthesis of sweeteners, biodiesel production, detection of herbicides and screening of ligands and inhibitors.

Quantum modeling of dimethoxyl-indaceno dithiophene based acceptors for the development of semiconducting acceptors with outstanding photovoltaic potential.

In the current DFT study, seven dimethoxyl-indaceno dithiophene based semiconducting acceptor molecules (ID1-ID7) are designed computationally by modifying the parent molecule (IDR). Here, based on a DFT exploration at a carefully selected level of theory, we have compiled a list of the optoelectronic properties of ID1-ID7 and IDR. In light of these results, all newly designed molecules, except ID5 have shown a bathochromic shift in their highest absorbance (λ max). ID1-ID4, ID6 and ID7 molecules have smaller band gap (E gap) and excitation energy (E x). IP of ID5 is the smallest and EA of ID1 is the largest among all others. Compared to the parent molecule, ID1-ID3 have increased electron mobility, with ID1 being the most improved in hole mobility. ID4 had the best light harvesting efficiency in this investigation, due to its strongest oscillator. The acceptor molecules' open-circuit voltages (V OC) were computed after being linked to the PTB7-Th donor molecule. Fill factor (FF) and normalized V OC of ID1-ID7 were calculated and compared to the parent molecule. Based on the outcomes of this study, the modified acceptors may be further scrutinised for empirical usage in the production of organic solar cells with enhanced photovoltaic capabilities.

Metal ferrites-based nanocomposites and nanohybrids for photocatalytic water treatment and electrocatalytic water splitting.

Photocatalytic degradation is one of the most promising technologies available for removing a variety of synthetic and organic pollutants from the environmental matrices because of its high catalytic activity, reduced energy consumption, and low total cost. Due to its acceptable bandgap, broad light-harvesting efficiency, significant renewability, and stability, Fe2O3 has emerged as a fascinating material for the degradation of organic contaminants as well as numerous dyes. This study thoroughly reviewed the efficiency of Fe2O3-based nanocomposite and nanomaterials for water remediation. Iron oxide structure and various synthetic methods are briefly discussed. Additionally, the electrocatalytic application of Fe2O3-based nanocomposites, including oxygen evolution reaction, oxygen reduction reaction, hydrogen evolution reaction, and overall water splitting efficiency, was also highlighted to illustrate the great promise of these composites. Finally, the ongoing issues and future prospects are directed to fully reveal the standards of Fe2O3-based catalysts. This review is intended to disseminate knowledge for further research on the possible applications of Fe2O3 as a photocatalyst and electrocatalyst.

Quantum chemical modification of indaceno dithiophene-based small acceptor molecules with enhanced photovoltaic aspects for highly efficient organic solar cells.

In this computational work, with the aim of boosting the ultimate efficiency of organic photovoltaic cells, seven small acceptors (IDST1-IDST7) were proposed by altering the terminal-acceptors of reference molecule IDSTR. The optoelectronic characteristics of the IDSTR and IDST1-IDST7 molecules were investigated using the MPW1PW91/6-31G(d,p) level of theory, and solvent-state computations were examined using time-dependent density functional theory (TD-DFT) simulation. Nearly all the investigated photovoltaic aspects of the newly proposed molecules were found to be better than those of the IDSTR molecule e.g. in comparison to IDSTR, IDST1-IDST7 exhibit a narrower bandgap (E gap), lower first excitation energy (E x), and a significant red-shift in the absorbance maxima (λ max). According to the findings, IDST3 has the lowest E x (1.61 eV), the greatest λ max (770 nm), and the shortest E gap (2.09 eV). IDST1-IDST7 molecules have higher electron mobility because their RE of electrons is less than that of IDSTR. Hole mobility of IDST2-IDST7 is higher than that of the reference owing to their lower RE for hole mobility than IDSTR. By coupling with the PTB7-Th donor, the open circuit voltage (V OC) of the investigated acceptor molecules (IDSTR and IDST1-IDST7) was calculated and investigation revealed that IDST4-IDST6 molecules showed higher V OC and fill factor (FF) values than IDSTR molecules. Accordingly, the modified molecules can be seriously evaluated for actual use in the fabrication of OSCs with enhanced photovoltaic and optoelectronic characteristics in light of the findings of this study.

Designing dibenzosilole core based, A2-π-A1-π-D-π-A1-π-A2 type donor molecules for promising photovoltaic parameters in organic photovoltaic cells.

In this research work, four new molecules from the π-A-π-D-π-A-π type reference molecule "DBS-2PP", were designed for their potential application in organic solar cells by adding peripheral A2 acceptors to the reference. Under density functional theory, a comprehensive theoretical investigation was conducted to examine the structural geometries, along with the optical and photovoltaic parameters; comprising frontier molecular orbitals, density of states, light-harvesting effectiveness, excitation, binding, and reorganizational energies, molar absorption coefficient, dipole moment, as well as transition density matrix of all the molecules under study. In addition, some photo-voltaic characteristics (open circuit photo-voltage and fill factor) were also studied for these molecules. Although all the developed compounds (D1-D4) surpassed the reference molecule in the attributes mentioned above, D4 proved to be the best. D4 possessed the narrowest band-gap, as well as the highest absorption maxima and dipole moment of all the molecules in both the evaluated phases. Moreover, with PC61BM as the acceptor, D4 showed the maximum V OC and FF values. Furthermore, while D3 had the greatest hole mobility owing to its lowest value of hole reorganization energy, D4 exhibited the maximum electron mobility due to its lowermost value of electron reorganization energy. Overall, all the chromophores proposed in this study showed outstanding structural, optical, and photovoltaic features. Considering this, organic solar cell fabrication can be improved by using these newly derived donors at the donor-acceptor interfaces.

Engineering of W-shaped benzodithiophenedione-based small molecular acceptors with improved optoelectronic properties for high efficiency organic solar cells.

In the current study, with the objective to improve the overall performance of organic solar cells, seven new W-shaped small molecular acceptors - were developed theoretically by the end-group alteration of the reference (WR) molecule. The MPW1PW91 functional with the basis set 6-31G(d,p) was used to explore the optoelectronic properties of the WR and W1-W7 molecules and the time-dependent self-consistent filed (TD-SCF) simulation was used to investigate the solvent-state calculations. The several explored photovoltaic attributes were the absorption spectra, excitation energies, bandgap between the FMOs, oscillator strength, full width at half maximum, light-harvesting efficiency, transition density matrices, open-circuit voltage, fill factor, density of states, binding energy, interaction coefficient, etc. Overall, the results revealed a bathochromic shift in the absorption maxima (λ max), a reduced HOMO-LUMO gap (E gap), and smaller excitation energy (E x) of the altered molecules as compared to the WR molecule. Some of the optoelectronic aspects of a well-known fused ring based acceptor named Y6 are also compared with the studied W-shaped molecules. Additionally, the W1 molecule presented the smallest E gap, along with highest λ max and the lowest E x, amongst all, in both the evaluated media (gas and solvent). The open circuit voltage (V OC) of all the considered small molecular acceptors was calculated by pairing them with the PTB7-Th donor. Here, W6 and W7 displayed the best results for the V OC (1.48 eV and 1.51 eV), normalized V OC (57.25 and 58.41) and FF (0.9131 and 0.9144). Consequently, in light of the results of this research, the altered molecules could be considered for practical implementation in the manufacturing of OSCs with improved photovoltaic capabilities.

Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells.

Density functional theory, along with its time dependent computational approach were employed in order to fine tune the photovoltaic attributes along with the efficiency of the MO-IDIC-2F molecule. Thus, five new molecules were designed by substitution of the different notable acceptor fragments in the MO-IDIC-2F molecule, along with the addition of the "[1, 2, 5] thiadiazolo[3,4-d] pyridazine" spacer moieties between donor core and newly substituted acceptor groups. In this research work, various photovoltaic properties, which could affect the efficiency of an organic chromophores, such as bandgap, oscillator strength, dipole moment, binding energy, light-harvesting efficiency, etc. were studied. All the newly proposed molecules demonstrated significantly improved outcomes in comparison to that of the reference molecule, in their absorption spectrum, excitation, as well as binding energy values, etc. In order to confirm the results of optoelectronic properties, density of states, transition density matrix, and electrostatic potential analyses of molecules were also performed, which supported our computational findings. All of the results confirmed the high potential of all the newly proposed molecules for the development of improved OSCs.

Graphene-based nanocomposites and nanohybrids for the abatement of agro-industrial pollutants in aqueous environments.

Incessant release of a large spectrum of agro-industrial pollutants into environmental matrices remains a serious concern due to their potential health risks to humans and aquatic animals. Existing remediation techniques are unable to remove these pollutants, necessitating the development of novel treatment approaches. Due to its unique structure, physicochemical properties, and broad application potential, graphene has attracted a lot of attention as a new type of two-dimensional nanostructure. Given its chemical stability, large surface area, electron mobility, superior thermal conductivity, and two-dimensional structure, tremendous research has been conducted on graphene and its derived composites for environmental remediation and pollution mitigation. Various methods for graphene functionalization have facilitated the development of different graphene derivatives such as graphene oxide (GO), functional reduced graphene oxide (frGO), and reduced graphene oxide (rGO) with novel attributes for multiple applications. This review provides a comprehensive read on the recent progress of multifunctional graphene-based nanocomposites and nanohybrids as a promising way of removing emerging contaminants from aqueous environments. First, a succinct overview of the fundamental structure, fabrication techniques, and features of graphene-based composites is presented. Following that, graphene and GO functionalization, i.e., covalent bonding, non-covalent, and elemental doping, are discussed. Finally, the environmental potentials of a plethora of graphene-based hybrid nanocomposites for the abatement of organic and inorganic contaminants are thoroughly covered.

Synergistic end-capped engineering on non-fused thiophene ring-based acceptors to enhance the photovoltaic properties of organic solar cells.

In this study, a series of non-fused thiophene ring-based small molecular acceptors (4T1-4T7) of A-D-A type are developed by the replacement of the end-groups of the 4TR molecule. The optoelectronic characteristics of the 4TR and 4T1-4T7 molecules are investigated employing the MPW1PW91 functional with the 6-31G (d,p) basis set, and solvent-state computations are studied using the TD-SCF. All the parameters estimated in this research are improved to a substantial level for the developed molecules as compared to the 4TR molecule, e.g. all the newly developed molecules have shown a red shift in their maximum absorption (λ max) and a reduced bandgap compared to the 4TR molecule, with ranges of 646 nm to 692 nm (in chlorobenzene solvent) and 2.34 eV to 2.47 eV, respectively. The reorganization energies of electron and hole mobility for almost all developed molecules are smaller than those for the 4TR molecule, with ranges of 0.00766-0.01034 eV and 0.01324-0.01447 eV, respectively. Hence, all the modified chromophores exhibit better charge capabilities than the 4TR molecule. The charge mobility of almost all the developed molecules is improved because of their reduced reorganization energies. The 4T2 molecule has minimum RE values for both electrons (0.00766) and holes (0.01324). The V OC values of all acceptor molecules are calculated with respect to the PTB7-Th donor. An elevation in V OC and FF values is exhibited by the 4T5 and 4T7 molecules. As a result, these end-capped engineered molecules should be proposed for the future manufacturing of highly efficient organic solar cells.

Mitigation of environmentally hazardous pollutants by magnetically responsive composite materials.

At present, environmental contamination has become an emerging issue among researchers. These facts are due to the adverse impacts of an alarming number of recalcitrant contaminants that can affect both humans and animals. There is an urgent need to develop eco-friendly approaches to mitigate the effects of toxic pollutants from the environment. Magnetically responsive composite-based sorbents are very interesting and popular materials for pollutant abatement owing to the high specific surface area, superior adsorption capacity, and magnetic properties, which make their easy separation from sample solution/media. In this review article, we discuss various synthesis approaches, key physicochemical properties, and applications of magnetic composites for pollutant removal. Current gaps for coping with contamination are identified, and a comprehensive outlook in pollutant treatment using magnetic composites is outlined. This study unveils new horizons to researches for better understanding the properties of magnetically-composite-based sorbents and their application in environmental remediation.