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3-(2-naphthoyl)-1,1-dibutylselenourea was prepared and Sol-gel silica was doped with it. The selenourea organic derivative was characterised in solid state by single-crystal X-ray diffraction, and doped sol-gel materials were characterised by FT-IR and SEM. The doping results were verified from their characteristic prominent bands v(cm−1) = 1753 and 1199 predominantly assigned to C = O and C = Se, respectively. The processed sol-gel was used as adsorbent to investigate its efficiency for removal of M(II) ions from aqueous solution using batch techniques (M = Pb and Zn). The porosity study reveals that the doped sol-gel contains pores which are responsible for the adsorption of metal ions, besides pores present in the material, the ligand possesses active sites (-NH, = O, = Se) readily available for coordination with metal ions, and the material thus acts as efficient chelating agent. Adsorption kinetics, isotherm, effect of equilibration time, initial concentration of adsorbate, and pH on the metal extraction were studied and conditions were optimised. Metal remediation capacity of the hybrid material i.e. sol-gel is pH dependent, and maximum removal was obtained at pH 5 (Pb) and pH 6 (Zn) with in 35 and 15 minutes, respectively. The prepared adsorbent shows rapid equilibrium and enough stability at elevated temperature in the given medium. Desorption of metal ions was carried out in 0.1 M HNO3 solution, and thereafter, sol-gel silica adsorbent was successfully regenerated and reused. [ABSTRACT FROM AUTHOR]

Mixed metal halide perovskites are gaining paramount interest due to efficient band gap tenability and improved optical properties compared to their single metal halide perovskites. It is thus valuable to investigate compositional changes in lead halide perovskites to explore energy changes. Herein, we report the synthesis of a lead to lead free hybrid perovskite solid solution (CH3NH3Pb1−xCuxBr3) as nanoparticles and films. The increasing concentration of Cu2+ ions in the site of the Pb2+ ion in the perovskite shifted the diffraction peaks to a larger angle. Uniform spherically shaped nanoparticles were synthesized by a wet chemical method, the higher Cu2+ concentration leads to agglomeration, producing sheet like morphologies. However, the deposition of thin films of CH3NH3Pb1−xCuxBr3 perovskite solid solution shows that well defined morphologies begin to appear with increasing concentrations of Cu2+ in the perovskite structure. The as-prepared bulk lead free CH3NH3CuBr3 perovskite shows a band gap of 1.65 eV. A blue shift in photoluminescence (PL) was observed with copper enriched hybrid perovskites. [ABSTRACT FROM AUTHOR]

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 (λ max) with a smaller band gap (E g). AR1 has demonstrated the most significant red shift in UV–visible absorbance and possesses the smallest E g 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 (V OC) and the highest V OC 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 (S 0 to S 1). 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. [Display omitted] • Eight new molecules were designed for improving the optoelectronic properties. • All the molecules were processed computationally by using DFT approach. • Newly designed molecules have small bandgap, less excitation energies. • Designed molecules show improved light harvesting efficiency, electron mobility and electronic cloud dispersion, open circuit voltage and FF which makes them superior choice as compared to reference molecule. • In all designed molecules, the molecule AR4 has an efficient photovoltaic properties. [ABSTRACT FROM AUTHOR]

FeS, ZnS, and ZnO nanostructured thin films have been deposited by Chemical Bath Deposition (CBD), a simple and cost effective technique. These materials with different morphologies such as nano-flakes, nanoparticles and nanorods for FeS, ZnS, and ZnO, respectively were deposited onto the glass substrates. The crystallite sizes have been estimated from Scherrer's equation and were found to be 14 nm for nano-flakes of FeS, 9.09 nm for nanoparticles of ZnS, and 49 nm for nanorods of ZnO. The average values of the band gaps were found to be 1.97, 3.43, and 3.74 eV for FeS, ZnO, and ZnS thin films, respectively. These nanostructured semiconducting materials have wide applications in advanced optoelectronic devices. [ABSTRACT FROM AUTHOR]

[Display omitted] • Eight new A-π-D-π-A based molecules (F1-F8) were designed. • The optoelectronic properties of F1-F8 were compared with reference R. • F2 provided the highest FF and V OC amongst all. • F1 - F7 provided lower band gap, excitation energy and a bathochromic shift in λ max. • Lower hole reorganization energy values of the F1 - F7 signified better hole mobility. • All the designed molecules exhibited lower excitation and binding energies than R. A hot topic in the field of photovoltaics is to minimize the energy loss during exciton dissociation by maximizing the balance between the acceptors and donors in the light-absorbing layer of organic solar cells (OSCs). For this reason, the bulk heterojunction (BHJ) with different blends of donor-acceptor materials is leading the research work in OSCs. We have introduced a series of eight novel donor molecules by the substitution of the terminal acceptor moieties on the A-π-D-π-A type reference molecule SM-BF1 (taken as R) that could be utilized in the blend of BHJ-OSCs. The frontier molecular orbitals, transition density matrix, density of states, molecular electrostatic potential, binding energy, excitation energy, maximum absorption wavelength, and some other photovoltaic attributes of the proposed molecules were analyzed through density functional theory and its time-dependent appoach. Though almost all of the newly derived molecules were a step up from the reference molecule in most of the studied characteristics, the F2 molecule seemed to conquer them all due to its desirable properties such as highest wavelength of maximum absorption (λ max), open-circuit voltage, fill factor, and lowest excitation and binding energy, etc. Also, the studied morphology, optical characteristics, and electronic attributes of the proposed molecules signified the fact that most of these molecules showed enhanced charge transfer, and could provide a maximum quantum yield of solar energy supplied. [ABSTRACT FROM AUTHOR]

We describe for the first time the use of a single source precursor to deposit thin films and nanocrystals of palladium selenide. [ABSTRACT FROM AUTHOR]

Despite the substantial advancements in organic solar cells (OSCs), the best devices still have quite low efficiencies due to less focus on donor molecules. With the intention to present efficient donor materials, seven small donor molecules (T1 - T7) were devised from DRTB-T molecule by using end-capped modeling. Newly designed molecules exhibited remarkable improved optoelectronic properties such as less band gap (from 2.00 to 2.23 eV) than DRTB-T having band gap of 2.57 eV. Similarly, a significant improvement in λ max values was noticed in designed molecules in gaseous medium (666 nm–738 nm) and solvent medium (691 nm–776 nm) than DRTB-T having λ max values at 568 nm and 588 nm in gas and solvent phase respectively. Among all molecules, T1 and T3 exhibited significant improvement in optoelectronic properties such as narrow band gap, lower excitation energy, higher λ max values and lower electron reorganization energy as compared to pre-existed DRTB-T molecule. The better functional ability of T1 - T7 is also suggested by an improvement in open circuit voltage (Voc) of designed structures (1.62 eV–1.77 eV) as compared to R (1.49 eV) when PC 61 BM is used as an acceptor. So, all our newly derived donors can be employed in the active layer of organic solar cells to manufacture efficient OSCs. [ABSTRACT FROM AUTHOR]

End-chain exploration of Non-Fullerene Acceptors is an efficient approach to amplify the photovoltaic properties of organic solar cells (OSCs). This green energy technology has attained tremendous consideration from scientists in the last few decades. Current investigations on OSCs have presented remarkable optoelectronic applications of A-D-A-type (A = acceptor and D = donor unit) molecules comprising seven newly designed molecules (INIC1–INIC7) due to their reduced band gaps, red-shifting of optical profiles towards the visible region, Light Harvesting Efficiency (LHE), improved dipole moment, ionization potential (IP), and electron affinity (EA). These parameters are analyzed using the DFT (density functional theory) and TD-DFT (time-dependent-density functional theory) approaches with varying functionals. Numerous specifications like orbital analysis including frontier molecular and natural transition orbital (FMO and NTO) evaluation, as well as density of states (DOS), transition density matrix (TDM), molecular electrostatic potential (MEP) investigation, and various other parameters have demonstrated that the refinement in these factors is attributed to the presence of an IBDT core with seven distinct NFFRAs (Non-Fullerene Fused Ring Acceptors). Amongst the designed molecules, several have exhibited superior features to the modeled molecule. The charge carrier mobilities of different proposed molecules have yielded magnificent results compared to the reference molecule, which is ultimately scrutinized by TDM graphs. The V oc (open-circuit voltage) of INIC5 capitulates preferable impact, which could lead to substitution of all-other molecules in the field of OSCs. Consequently, the impressive dipole moment cooperates in establishing the non-covalent interactions with chloroform leading to exceptional maneuverability. Nonetheless, various derived molecules have exhibited astonishing results concerning different examined parameters. • The DFT approach has analyzed seven symmetrically engineered acceptor molecules (INIC1–INIC7) by varying their terminal acceptors. • All these modified molecules own the least band gap (2.13eV-2.27eV) and the bathochromic shift in their wavelengths (686 nm to 744 nm) when compared to the reference (INIC). • The improved excitation and binding energies of designed molecules have introduced them as better molecules exhibiting enhanced maneuverability. • The fused ring core has played a crucial role in attaining the planarity bringing about the superior shifting of charges. [ABSTRACT FROM AUTHOR]

ZnS thin films composed of porous nanoparticles have been deposited on to glass substrates by combining three simple synthesis methodologies i.e. chemical bath deposition, co-precipitation and spin coating. The XRD results reveal the cubic phase of ZnS thin films crystallized at nano scale. The crystallite size estimated by Scherrer formula was 3.4 nm. The morphology of the samples was analyzed through scanning electron microscopy (SEM) and is evident that thin films are composed of porous nanoparticles with an average size of 150 nm and pores of 40 nm on almost every grain. Crystallinity, phase and morphology were further confirmed via transmission electron microscopy (TEM). The stoichiometry and phase purity of thin films were determined by energy dispersive X-ray (EDX) spectrum and X-ray photoelectron spectroscopy (XPS) analysis, respectively. The surface topography and homogeneity of thin films were analyzed by atomic force microscopy (AFM) and obtained root mean square roughness (4.0326 nm) reveals the morphologically homogeneous growth of ZnS on glass substrates. The UV–Vis spectroscopy and photoluminescence (PL) were carried out to estimate the band gap and observe the emission spectra in order to speculate the viability of ZnS porous nanoparticles in optoelectronic devices and sensors. [ABSTRACT FROM AUTHOR]

In this work, with the directive of increasing the power conversion efficiency of organic solar cells, seven new acceptor molecules (N1–N7) have been designed by the end-group modification of A-D-A type reference molecule TTDTC-4F (R). Density functional theory (DFT) based computational methodologies were applied to these structures to calculate different parameters like their planarity, bandgaps, maximum absorption wavelengths, excitation energies, oscillator strengths, light-harvesting efficiencies, electron and hole reorganization energies, binding energies, dipole moments, open-circuit voltage (V oc), and fill factors (FF), etc. All the devised structures showed better results in terms of their shorter bandgaps, redshift in absorption, lower excitation and binding energies, along with reduced reorganization energies, which emphasizes their better charge transfer properties with respect to R. Furthermore, they also demonstrated good values of dipole moment and light-harvesting efficiencies (LHE). Higher LHE values of designed molecules pointed towards their better abilities to harvest light in order to produce charge carriers. But in terms of open-circuit voltage (V oc) and fill factor (FF), N2 and N5 showed higher, while N7 showed the highest result when compared to R. So, these developed molecules could be the best choice for utilization in the active layer of organic solar cells (OSCs). • Five efficient non-fullerene acceptors (N1–N5) are developed for efficient organic solar cells by altering the terminal ends of reference molecule R. • In comparison to the reference molecule R, all newly created molecules have a narrower band gap, lower excitation and binding energies, and a bathochromic shift in λ max. • The designed molecules have a higher diploe moment and a higher intramolecular charge. • N1 showed better properties as compared to other designed molecules (N1–N5). [ABSTRACT FROM AUTHOR]

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. Graphical Abstract: The working sequence of this research work has been summarized in the figure. It shows that bandgap, maximum absorption, MEP, and other factors that influence the efficiency of OSCs, are studied in this work with TDM and DOS analysis of all the molecules in order to verify the interpretations. Molecules under investigation were also blended with a donor PTB7-Th in order to find the open circuit voltage and fill factor theoretically. All the findings show that the proposed molecules have great potential to be used as proficient OSCs in future. [Display omitted] • Five new molecules of A-π-D-π-A configuration were designed for improving the optoelectronic properties. • Newly designed molecules have small bandgap, less excitation and binding energies. • Designed molecules show improved light harvesting efficiency, electron mobility and electronic cloud dispersion. • All the newly proposed molecules have great potential to perform better as improved and efficient organic solar cells. [ABSTRACT FROM AUTHOR]

[In(iBu2PS2)3] and [Cu(iBu2PS2)(PPh3)2] complexes have been synthesized and used as single source precursors to deposit thin films of cubic In2S3 and Cu2−xS respectively on glass substrates by aerosol-assisted chemical vapor deposition (AACVD) at 350–500 °C. Thin films of CuInS2 have also been deposited by using 1 : 1 molar ratio of [In(iBu2PS2)3] and [Cu(iBu2PS2)(PPh3)2]. The deposited thin films were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and energy dispersive X-ray diffraction (EDX) techniques. Deposition of films at different temperatures showed significant variation in stoichiometry and microstructure. The CuInS2 thin films were ultrasonicated in toluene along with dodecanthiol for 3 hours to obtain a suspension of CuInS2 nanocrystallites with a diameter of ca. 18 ± 2 nm and a band gap of 1.59 eV. [ABSTRACT FROM AUTHOR]

The permitted non-fullerene acceptor molecules D1 , D2 , D3 and D4 that are fashioned by making alteration at central position of reference molecule R demonstrate significant absorption in visible regions. When constructed molecules mingled with donor PTB-7Th they offer elevated voltage at zero current level (V oc) contrasted to R. [Display omitted] • Four small NFA's of A-π-D-π-A types have been designed. • The newly designed acceptor molecules possess better photovoltaic properties like high dipole moment, low reorganization of energy for hole and electron. • The tailored acceptor molecules revealed significant absorption maximum in visible region. In photovoltaic mechanization, central core alteration is an efficient tool to regulate photo-electronic features of the organic photovoltaic cells. Four fullerene free π-conjugated acceptor moieties (D1-D4) in the acceptor–donor-acceptor (A-D-A) geometries were constructed, by using quantum mechanical reproduction, from the reported acceptor molecule R with 10.27% and 13.97% solar efficiency for single and tandem organic photovoltaic cells. For the exhaustive investigation of reference molecule R and all other modified compounds through time dependent self-consistent field (TD-SCF) and density functional theory (DFT) method, MPW1PW91 functional with 6-31G (d,p) basis set was elected. Fundamental details about charge delocalization between the reference and constructed structures were obtained. Amongst all, D4 molecule elucidates the most shrunk band-gap of 2.24 eV, maximum absorption at 697 nm in chlorobenzene solvent, and a smaller binding energy of 0.47 eV that helps to effectively transmit the electron densities from bonding orbitals/HOMO to anti-bonding orbitals/LUMO. Electron and hole mobilities revealed by all constructed molecules were found to be lower when contrasted to the reference molecule R. Upon testing all modified molecules with polymer donor PTB7-Th, D3 moiety gave a higher open-circuit photo-voltage (V oc) value (1.23 eV) as compared to all other molecules, which shows that it has higher electronic charge transfer than other molecules. This current work indicates that by replacing the central part of R with some prominent donor cores, we can efficiently tune the binding energy, open-circuit photo-voltage, frontier molecular orbitals, absorption spectra, band-gap, and reorganization energy in the thus constructed structures. Thus in the future, tailored compounds ought to be suggested for the manufacture of OSCs with high solar efficiency. [ABSTRACT FROM AUTHOR]

With the aim of utilizing structural modeling techniques to design efficient organic solar cells, a quantum chemical density functional theory (DFT) and its time-dependent DFT (TD-DFT) study have been carried out for the examination of the photovoltaic properties of four BT-ClC-based novel non-fullerene acceptor (NFA) molecules. The designed entities (BT1–BT4) have an A-π-D-π-A configuration with seven fused ring-based BDT central core and newly substituted peripheral acceptor moieties. The optical parameters (absorption maxima, light-harvesting efficiency, first excitation energies, and dipole moments), electronic properties (frontier molecular orbitals, density of states, and molecular electrostatic potential), and charge transfer characteristics (open-circuit voltage, transition density matrix, and fill factor) of the investigated molecules were evaluated using the selected B3LYP/6-31G (d,p) level of theory. The systematic computational analysis reveals that under the influence of terminal acceptor groups, there is an augmentation in the absorption range, and reduction in the band gap values. The electron withdrawing effect of acceptor moieties is evident from the electronic density distribution on the HOMO–LUMO orbitals, along with the density of state (DOS) graphs. Transition density matrix (TDM) analyses reveal consistent charge transfer in the newly devised entities. Reorganization energies computed for electron and hole are significantly lower than the reference, making the transfer of charge carriers efficient. Open-circuit voltage (Voc) of reported acceptor entities, theoretically computed with PTB7-Th donor, revealed maximum output. Furthermore, the estimated fill factor (FF) of the investigated molecules predicted an increase in power conversion efficiencies. Consequently, all the computed parameters favor the applicability of our designed molecules in the field of organic photovoltaics by virtue of their excellent charge mobilities, increased absorption maximum values, and reduced band gaps. [ABSTRACT FROM AUTHOR]

• Five new O -IDTBR based acceptor materials are designed using structural variation with different end-capped acceptor units. • The investigated molecules exhibit better optical and electronic properties such as reduced band gaps and enhanced absorption. • Strong acceptor groups increase the fill factor and dipole moment of the designed molecules. With the intention of utilizing computational methods to amplify the photovoltaic ability of organic solar cells, DFT (density functional theory) and TD-DFT (time-dependent density functional theory) methods were employed on five newly-designed indacenodithiophene based A-D-A (acceptor–donor-acceptor) type small molecules. These (IDT1-IDT5) non-fullerene acceptor-based molecules have a central core of the O-IDTBR molecule with the substitution of different substantial acceptors on the peripheral edges. The optical parameters, electrical properties, and charge transfer abilities of these molecules were carefully analyzed through MPW1PW91/6-31G (d, p) method. Some optical, as well as chemical, parameters of IDT1, IDT4, and IDT5 were found to be superior to the reference molecules. It was also revealed from the frontier molecular orbitals (FMOs) and density of states (DOS) graphs that newly attached acceptor groups significantly enhanced the distribution of charge density in the molecules under study, especially in IDT1. The ability to consistently transfer charges was disclosed through the TDM graphs. The charge transfer mobilities of some of the molecules being comparable to the reference molecule, with that of IDT2 being the lowest, envisioned better maneuverability of the charge carriers. The open-circuit voltage of the IDT1 with PC 61 BM acceptor and all others with PTB7-Th donor was calculated, given that IDT1 having higher HOMO and LUMO orbitals will act as an acceptor, vice versa. Lastly, the high values of fill factor predicted remarkable power conversion efficiency of all the investigated molecules. Consequently, all the computed parameters commend the ability of our modified molecules in the field of photovoltaics. [ABSTRACT FROM AUTHOR]

Current work reports the fabrication of cadmium, cobalt and cobalt doped cadmium semiconductor chalcogenide [Cd-(dtc)2 [dtc = dithiocarbmate], Co-(dtc)2, and Co:Cd-(dtc)2] complexes using iso-propylammonium dithiocarbamate precursor grown into thin films via physical vapor deposition (PVD) for the first time. Cubic crystals having 18 nm of average size were revealed via X-ray diffraction. Varied molecular arrangements and bonding types were disclosed by Fourier transform infrared spectroscopy. Bandgap tailoring was done by doping leading to a broadening in bandgap i.e., 3.72, and 3.5 eV direct and indirect bandgaps, respectively through ultra-violet visible spectrophotometry. PVD grown thin films indicated formation of clusters and irregular structures between the gaps and voids of micro-grains shown by field emission scanning electron microscopy. Rutherford back scattering spectroscopy expressed the remarkable thickness i.e., 615 nm with stronger signals for Cd, Co and S elements. Furthermore, the electrochemical analysis of the pristine and doped chalcogenide thin films done via cyclic, linear sweep voltammetry and chronoamperometry elucidated the excellent photo-response and functional stability and confirmed the potential of these films as future candidates for multitudinous photovoltaic and optoelectronic devices especially the utilization of [Co:Cd-(dtc)2]/SnO2 thin films in solar cell devices is expected to yield higher through put potentials and photo-currents if sandwiched between the active absorber layer and photo-electrodes. [ABSTRACT FROM AUTHOR]

In the present work, the drug-loading efficacy of graphyne (GYN) for doxorubicin (DOX) drug is investigated for the first time by using density functional theory (DFT). Doxorubicin drug is effective in the cure of numerous types of cancer including bone cancer, gastric, thyroid, bladder, ovarian, breast, and soft tissue cancer. Doxorubicin drug prevents the cell division process by intercalating in the double-helix of DNA and stopping its replication. The optimized, geometrical, energetic, and excited-state characteristics of graphyne (GYN), doxorubicin drug (DOX), and doxorubicin-graphyne complex (DOX@GYN complex) are calculated to see how effective it is as a carrier. The DOX drug interacted with GYN with an adsorption-energy of −1.57 eV (gas-phase). The interaction of GYN with DOX drug is investigated using NCI (non-covalent interaction) analysis. The findings of this analysis showed that the DOX@GYN complex has weak forces of interaction. Charge transfer from doxorubicin drug to GYN during DOX@GYN complex formation is described by charge-decomposition analysis and HOMO-LUMO analysis. The increased dipole-moment (8.41 D) of the DOX@GYN in contrast with therapeutic agent DOX and GYN indicated that the drug will move easily in the biochemical system. Furthermore, the photo-induced electron-transfer process is explored for excited states, and it reveals that upon interaction, fluorescence-quenching will occur in the complex DOX@GYN. In addition, the influence of the positive and negative charge states on the GYN and DOX@GYN is also considered. Overall, the findings indicated that the GYN could be exploited as an effective drug-transporter for the delivery of doxorubicin drug. Investigators will be inspired to look at another 2D nanomaterials for drug transport applications as a result of this theoretical work. [ABSTRACT FROM AUTHOR]

[Display omitted] • Seven novel compounds (SJA1–SJA7) with A-π-D-π-A framework are designed by altering side groups of pre-existed SJ-IC. • All designed acceptors display strong absorption in the visible region. • Designed molecules outperform the reference molecule in terms of light harvesting efficiencies, electron and hole mobilities, and electronic cloud dispersion. • Proposed molecules (especially SJA7 and SJA3) show improved open circuit voltage and FF. • All studied molecules displayed a more favorable optoelectronic response. Non-fullerene small molecules must absorb in a broader wavelength range for achieving high efficiencies. This work presents seven indacenodithiophene core-based acceptor molecules (SJA1-SJA7) designed by structurally tailoring the pre-existed SJ-IC molecule. Detailed studies of these newly designed molecules were carried out to analyze the stabilization of energy levels, planarity, UV–Visible absorption, light-harvesting efficiency, open circuit voltage (V oc), and other photovoltaic properties. Structural modification with different acceptors resulted in the narrowing of band gap and broader absorption spectrum. All the newly reported molecules showed significant redshift having λ max values ranging from 686 nm to 722 nm in the gas phase and 742 nm to 792 nm in chloroform as compared to SJ-IC which has λ max values at 675 nm and 732 nm in gas and chloroform medium respectively. Moreover, newly presented molecules exhibited lower excitation energy values and higher oscillator strength than SJ-IC molecule which indicate effective charge transfer between frontier molecular orbitals. Improved charge mobilities were observed as newly developed molecules possessed lower internal reorganization energies. These findings were further confirmed by molecular electrostatic potential (MEP) and transition density matrix (TDM) analysis. In case of V oc , SJA7 emerged as a more proficient molecule due to its higher value (1.440 eV) than SJ-IC (1.42 eV). These results assure the remarkable improvement in optoelectronic properties of designed molecules which makes them a better choice than pre-existing SJ-IC molecule for the development of improved OSCs in the future. [ABSTRACT FROM AUTHOR]

The competence of organic solar cells (OSCs) could be enhanced by improving the light absorption capabilities as well as the open-circuit voltage (V oc) of utilized molecules. To upgrade overall functionality of OSCs, seven new molecules were designed in this work using an end-cap alteration technique on Quinoxaline fused core-based non-fullerene acceptor (Qx-2) molecule. This technique is known to be quite advantageous in terms of improvement of the effectiveness and optoelectrical behavior of various OSCs. Critical parameters like the absorption maximum, frontier molecular orbitals, excitation energy, exciton binding energy, V oc , and fill factor of molecules were considered for the molecules thus designed. All newly designed molecules showed outstanding improvement in optoelectronic as well as performance-related properties. Out of all scrutinized molecules, Q1 exhibited highest wavelength of absorption peak (λ max = 779 nm) with the reduced band gap (1.90 eV), least excitation energy (E x = 1.59 eV), along with the highest dipole moment (17.982950 D). Additionally, the newly designed compounds Q4, Q5, and Q6 exhibited significantly improved V oc s that were 1.55, 1.47, and 1.50 eV accordingly, as compared to the 1.37 eV of Qx-2 molecule. These molecules also showed remarkable improvement in fill factor attributed to direct correspondence of V oc with it. Inclusively, these results support the superiority of these newly developed molecules as prospective constituents of upgraded OSCs. [ABSTRACT FROM AUTHOR]

Correction for ‘AACVD of Cu2−xS, In2S3 and CuInS2 thin films from [Cu(iBu2PS2)(PPh3)2] and [In(iBu2PS2)3] as single source precursors’ by Sajid N. Malik et al., New J. Chem., 2015, 39, 4047–4054. [ABSTRACT FROM AUTHOR]

In the current study, the drug loading ability of graphyne (GY) for the amiodarone (AMD) drug is investigated for the first time. The efficacy of GY as a carrier for amiodarone (a cardiovascular drug) is evaluated by calculating its electronic, energetic, optimized, and excited state properties with help of the density functional theory (DFT). The AMD drug interacted with the GY molecule with an adsorption energy of about −0.19 eV (gas-phase) and −1.92 eV (aqueous phase), suggesting that the AMD@GY complex is stable in water-phase. The HOMO (highest-occupied molecular-orbital) of the AMD@GY complex is concentrated on the AMD drug while the LUMO (lowest-unoccupied molecular-orbital) is centralized on GY with absolute charge separation, indicating charge transfer will occur between AMD and GY. The charge-transfer process is further studied with the aid of charge-decomposition analysis (CDA). The non-covalent interaction analysis (NCI) exposed that non-covalent forces exist between the GY carrier and AMD drug. These non-covalent forces between AMD drug and GY carrier play a significant role in drug unloading at the targeted or diseased site. Likewise, the calculations at excited-state, charge-state (+1 and −1) influence on GY and AMD@GY complex structures, and photo-induced electron transfer analysis (PET) are also studied for the graphyne-based drug-delivery system. According to PET and electron-hole analysis, fluorescence-quenching will occur upon interaction. Overall, it is concluded that graphyne can be exploited as a drug carrier for amiodarone drug delivery. Researchers will be fascinated to look at alternative 2D nanomaterials for drug delivery applications as a result of this theoretical work. [ABSTRACT FROM AUTHOR]

[Display omitted] • By substituting the terminal acceptor moieties of reference DF-PCIC (R), five small molecules were synthesized. • Compared to the reference molecule R, all newly designed molecules have a smaller bandgap and a higher λ max. • The larger dipole moment of the newly proposed molecules could lead to increased crystallinity and better charge carrier abilities in them. • The lower excitation and reorganization energies of the newly formulated molecules illustrates their enhanced intramolecular charge transfer. • The V OC of all investigated molecules is calculated with respect to PTB7-Th donor. In this study, five new compounds of A 2 -D-A 1 -D-A 2 type were developed from DF-PCIC (R) molecule, to enhance the photo-voltaic efficiency of organic photovoltaic (OPV) devices. The density functional theory calculations of the proposed acceptors were executed using MPW1PW91 in combination with 6-31G(d,p), while its time-dependent (TD-DFT) approach was employed for the calculations of the excited-state. A wide range of geometric metrics including density of state, binding energy, electrostatic potential, dipole moment, transition density matrix, and device performance were predicted in accordance with R molecule. With the donor molecule PTB7-Th, theoretical V OC , the normalized V OC as well as the fill factor of all investigated acceptors were also calculated. The findings from these analyses showed that most of our proposed compounds (PCIC1-PCIC5) could prove themselves to be paramount candidates for enhanced opto-electronic properties in an OPV cell because of their red-shifted absorption maximum in chloroform, as well as in gas phase, narrow bandgap, lower excitation energy, higher dipole moment, and comparably lower binding energies, etc. Furthermore, the lowest electron reorganization energy (0.089880 eV) of PCIC2, and the hole reorganization energy (0.171867 eV) of PCIC1, represented their highest electron and hole mobility, respectively, amongst all. Overall, we could say that all proposed chromophores had computationally preferred metrics, indicating that they could be used in the improvement of solar cell technology in the course of time. [ABSTRACT FROM AUTHOR]