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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]

[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 non-fullerene acceptor molecules AT1 , AT2 , AT3 , AT4 and AT5 that are developed by making alteration at central position of reference molecule ATR demonstrate significant absorption in visible regions. Open circuit voltage of ATR and AT1-AT5 acceptor molecules was calculated by making their complex with PTB7-Th donor. [Display omitted] • Five small molecules have been designed by changing terminal acceptors of ATR molecule. • Almoat all newly designed acceptor molecules have lower band-gap and highest λ max as compared to reference molecule ATR. • Reorganization energy of designed molecules are smaller than ATR which exposed their greater charge mobilities. • Different photovoltaic properties of all molecules are estimated to evaluate the efficiency of OSCs. In this study, five indacenodithiophene (IDT) core-based small acceptor molecules (AT1-AT5) were designed by replacing the terminal acceptor groups of reference molecule (ATR) with five different electron-withdrawing groups. The density functional theory (DFT) was employed to investigate the photovoltaic properties of the newly developed molecules. The MPW1PW91/6-31G (d,p) methods have been used to investigate the effects of different terminal acceptor moieties on the FMOs, density of states (DOS), maximum absorption, the reorganization energies, transition density matrix, dipole moment, and open-circuit voltage (V OC) and then all these properties of modified molecules are compared with reference molecule. The V OC of all studied molecules is computed with respect to donor PTB7-Th. Many of these properties have been improved considerably in modified molecules. Amongst, all the developed chromophores, the AT4 molecule revealed the highest λ max (802 nm), a reduced bang-gap of 2.01 eV, and smaller electron and hole reorganization energies (0.0056611 eV and 0.0063966 eV, respectively), lowest first excitation energy (1.54 eV), and greatest electron affinity (3.44 eV). While AT3 has the least exciton binding energy (0.46 eV) and significant dipole moment (0.69 D) than all other tailored structures. Thus, these results demonstrate that the novel molecules are convincing factors in constructing the extremely effective NFAs photovoltaic cells. [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 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 A 2 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 PC 61 BM 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., Competing Interests: The authors declare no conflict of interest., (This journal is © The Royal Society of Chemistry.)

The first-principles approach has been used while employing the Perdew-Burke-Ernzerhof exchange-correlation functional of generalized gradient approximation (PBE-GGA) along with the Hubbard parameter to study the structural, optoelectronic, mechanical and magnetic properties of titanium-based MAX materials Ti 3 AC 2 (A = P, As, Cd) for the first time. As there is no band gap found between the valence and conduction bands in the considered materials, these compounds belong to the conductor family of materials. A mechanical analysis carried out at pressures of 0 GPa to 20 GPa and the calculated elastic constants C ij reveal the stability of these materials. Elastic parameters, i.e. , Young's, shear and bulk moduli, anisotropy factor and Poisson's ratio, have been investigated in the framework of the Voigt-Reuss-Hill approximation. The calculated values of relative stiffness are found to be greater than ½ for Ti 3 PC 2 and Ti 3 AsC 2 , which indicates that these compounds are closer to typical ceramics, which possess low damage tolerance and fracture toughness. Optical parameters, i.e. , dielectric complex function, refractive index, extinction coefficient, absorption coefficient, loss function, conductivity and reflectivity, have also been investigated. These dynamically stable antiferromagnetic materials might have potential applications in advanced electronic and magnetic devices. Their high strength and significant hardness make these materials potential candidates as hard coatings., Competing Interests: There are no conflicts to declare., (This journal is © The Royal Society of Chemistry.)