Sharif Digital Repository

Structural diversity is possible in direct access to functional dithiocarbamates based on a highly efficient and simple one-pot reaction of CS2, amines, and alkyl halides in nearly quantitative yields in water  

We performed density functional calculations aimed at identifying the atomistic and electronic structure origin of the valence and conduction band, and band gap tunability of halide perovskites ABX3 upon variations of the monovalent and bivalent cations A and B and the halide anion X. We found that the two key ingredients are the overlap between atomic orbitals of the bivalent cation and the halide anion, and the electronic charge on the metal center. In particular, lower gaps are associated with higher negative antibonding overlap of the states at the valence band maximum (VBM), and higher charge on the bivalent cation in the states at the conduction band minimum (CBM). Both VBM orbital... 

Organic-inorganic lead halide perovskites have emerged as very promising semiconductors with efficiencies exceeding 22% making them a serious candidate for next generation solar cells. All current high performance perovskite solar cells (PSCs), including the most recent world records, were achieved using the so-called anti-solvent method. Here, an anti-solvent, typically chlorobenzene (CB), is used to induce rapid crystallisation of a liquid perovskite precursor resulting in highly homogenous, pinhole-free planar perovskite films. While this has yielded very impressive high-performance results, few efforts have been dedicated to the fundamental understanding of the anti-solvent method. In... 

We derive a new non-linear two dimensional model for melt flows and interface instability in aluminum reduction cells. This model is based on non-linear de St. Venant shallow water equations and contains the main features of an aluminum reduction cell. In this model we consider linear friction terms but in a new way that has not been considered in previous works. Our results are in good agreement with the results of simulation of viscous flow. This model is applicable both in determination of melt flows in molten aluminum and cryolite layers and also in finding the extreme limit for stability of interfacial waves in an aluminum reduction cell  

Metal halide perovskite nanoparticles have recently attracted immense interest for photodetectors due to their outstanding optical and electronic properties such as high carrier diffusion length, tunable band gap (light absorption range), and high photoluminescence (PL) efficiency. Although significant progress has been achieved in the development of perovskites, their stability is yet to be addressed. To improve the stability and quantum efficiency of FAPbI3 perovskite nanocrystals, we present a room temperature protocol to fabricate fully passivated and stable FAPbI3 nanocrystals via 2D growth in the presence of amine ligands and an excess amount of the organic cations. The crystallization... 

The phase-pure multiple ternary or quaternary metal selenides in energy boosting, have not been reported yet. Here, self-supported porous crystalline Zn–Ni–Co/Cu selenides microballs arrays were constructed by selenation of the designed tubular Cu(OH)2 arrays decorated with ultrathin Zn–Co–Ni tri-metallic hydroxide on carbon cloth substrate. For this rational engineering, a novel precursor sample was firstly prepared by conversion of deposited Cu layer to hollow tubular Cu(OH)2 arrays on carbon cloth, then, Zn-Co–Ni layered ternary hydroxides with a thin layer structure was deposited around this tubular arrays. The selenation with an exciting morphology change from amorphous tube to highly... 

5-Ammonium valeric acid (AVA) is a frequently used additive in the preparation of lead halide perovskites. However, its microscopic role as passivating, cross-linking, or templating agent is far from clear. In this work, we provide density functional theory-based structural models for the Ruddlesden-Popper (RP) phases of AVA2(CH3NH3)n-1PbnI3n+1 for n = 1, 2, and 3 and validate with experimental data on polycrystalline samples for n = 1. The structural and electronic properties of the AVA-based RP phases are compared to the ones of other linker families. In contrast to aromatic and aliphatic spacers without additional functional groups, the RP phases of AVA are characterized by the formation... 

Organic-inorganic hybrid halide perovskite materials have been most attractive for wide range of optoelectronic applications. Investigating the photo-response in these devices will be very useful to understanding cell performance in different conditions and applications. For understanding non-linearity photo-response we use the Bathocuproine (BCP) as blocking layer in two interfaces of inverted perovskite solar cell (FTO/NiO/BCP/Perovskite/PCBM/Au and FTO/NiO/Perovskite/PCBM/BCP/Au). Employing thick BCP layer (≈15 nm) caused s-shaped JV curve due to charge accumulation at interfaces. The nonlinearity effect was also explored for devices with s-shaped JV and established that device parameters... 

Mordenite (MOR) nanocrystals were synthesized using the hydrothermal method. Sol-gel and deposition methods were utilized to modify the zeolite surface with TiO2 and then AgBr or AgCl particles. Photocatalysts were characterized by using X-ray diffraction, Brunauer-Emmett-Teller (BET), and scanning electron microscopy techniques. Activity was evaluated by photodegradation of Acid Blue 92 as an azo dye. The effect of silver halide deposition on the photocatalytic behavior of the prepared nanocomposites was studied under both ultraviolet (UV) and visible light, and the results were compared. The results showed that AgCl/TiO2/MOR was more active under UV, while with visible source,... 

Multi-component photocatalysts based on apatite-coated Ag=AgBr=TiO 2 were prepared by the deposition method. The effects of various kinds of apatites, with hydroxyl and fluoro substituents, on photocatalytic activity were investigated. The antibacterial processes in the dark, and under visible light, on two types of bacteria indicate that the multi-composites can inhibit the growth of bacteria by two different mechanisms. TEM images and optical microscopic data demonstrate that by attaching the nanosize catalyst to the outer membrane of the cell, the bacteria could not derive nourishment from surrounding media, i.e. this component acts as bacteria-static. The mechanism for deactivation of... 

Nickel oxide (NiOx) is a promising hole transport material in inverted organic-inorganic metal halide perovskite solar cells. However, its low intrinsic conductivity hinders its further improvement in device performance. Here, we employ a trimercapto-s-triazine trisodium salt (TTTS) as a chelating agent of Ni2+ in the NiOx layer to improve its conductivity. Due to the electron-deficient triazine ring, the TTTS complexes with Ni2+ in NiOx via a strong Ni2+-N coordination bond and increases the ratio of Ni3+:Ni2+. The increased Ni3+ concentration adjusts the band structure of NiOx, thus enhancing hole density and mobility, eventually improving the intrinsic conductivity of NiOx. As a result,... 

The 1H-13C coupling constants of methyl α- and β-pyranosides of d-glucose and d-galactose have been measured by one-dimensional and two-dimensional 1H-13C heteronuclear zero and double quantum, phase sensitive J-HMBC spectra to determine a complete set of coupling constants (1JCH, 2JCH, 3JCH, 2JHH, and 3JHH) within the exocyclic hydroxymethyl group (CH2OH) for each compound. In parallel with these experimental studies, structure, energy, and potential energy surfaces of the hydroxymethyl group for these compounds were determined employing quantum mechanical calculations at the B3LYP level using the 6-311++G** basis set. Values of the vicinal coupling constants involving 1H and 13C in the... 

An efficient heterogeneous palladium catalyst system has been developed based on immobilization of Pd nanoparticles on silica-bonded N-propylpiperazine (SBNPP) substrate. SBNPP substrate can stabilize the Pd nanoparticles effectively so that it can improve their stability against aggregation. Also, grafted piperazine species onto the silica backbone prevents the removing of Pd nanoparticles from the substrate surface. It seems that the high recyclable capability of Pd-SBNPP catalysts is resulted from these two characteristics. Transmission electron microscopy (TEM) of catalyst is shown the size of Pd nanoparticles in Pd-SBNPP average of 20 nm. Furthermore, X-ray photoelectron spectroscopy...