Sharif Digital Repository

We present a detailed calculation of the linear and nonlinear optical response of four types of monolayer two-dimensional (2D) transition-metal dichalcogenides (TMDCs), having the formula MX2 with M = Mo, W and X = S, Se. The calculations are based on 6-band tight-binding model of TMDCs, and then performing a semi-classical perturbation analysis of response functions. We numerically calculate the linear and nonlinear surface susceptibility tensors with ωΣ = ωr + ωs + ωt. Both non-degenerate and degenerate cases are studied for third-harmonic generation and nonlinear refractive index, respectively. Computational results obtained with no external fitting parameters are discussed regarding two... 

Introducing suitable electrode materials and electrolytes for supercapacitors and next-generation batteries should be considered for the industrial application of these devices. Among the proposed materials for them, transition metal chalcogenides (TMCs), are attractive and efficient options due to their unique properties such as appropriate layered structure, good oxidation state of transition metals, high thermal and mechanical stabilities, etc. However, applying other layered materials with high electrical conductivity e.g. carbon-based materials can lead to producing remarkable results for the mentioned applications. However, an interesting point is how making TMCs composite with... 

Based on the fact that the manipulation of fine nanoclusters calls for more precise modelling, the aim of this paper is to conduct an atomistic investigation for interaction analysis of particle-substrate system for pushing and positioning purposes. In the present research, 2D molecular dynamics simulations have been used to investigate such behaviours. Performing the planar simulations can provide a fairly acceptable qualitative tool for our purpose while the computation time is reduced extremely in comparison to 3D simulations. To perform this study, Nose-Hoover dynamics and Sutton-Chen interatomic potential will be used to investigate the behaviour of the aforementioned system. Pushing of... 

TiO2 and transition metal (Cr, Mn, Fe, Co, Ni, Cu, and Zn) doped TiO2 nanoparticles were synthesized by the sol–gel method using 2-hydroxylethylammonium formate as an ionic liquid. All the prepared samples were calcined at 500 °C and characterized by X-ray diffraction (XRD), BET surface area determination, energy dispersive X-ray (EDX) analysis, diffuse reflectance spectroscopy (DRS), and Fourier transformed infrared (FT-IR) techniques. The studies revealed that transition metal (TM) doped nanoparticles have smaller crystalline size and higher surface area than pure TiO2. Dopant ions in the TiO2 structure caused significant absorption shift into the visible region. The results of... 

Four metal dithiocarbamate complexes (Zn, Ni, Hg and Sn) based on an amine containing pyridyl and nitrile groups, 3-((pyridin-2-yl)methylamino)propanenitrile, were prepared and characterized by their elemental analysis, spectroscopic data (such as IR, 1H and 13C NMR), TGA analysis and X-ray crystallography of the Ni(II) complex. The presence of a band in the 1000 cm-1 region in the IR spectra, without any splitting, confirms the symmetrical bidentate bonding mode of the dithiocarbamate ligand. Also, the short thioureide C=N distance in the X-ray analysis of the Ni complex confirms the delocalization of π electrons over the S2CN moiety and strong double bond character between the carbon and... 

A green and simple synthesis method based on a two-step chemical vapor deposition approach has been developed to synthesize transition metal dichalcogenides flakes. With non-toxic precursor such as transition metal oxides and elemental sulfur, large-area, strong photoluminescent and uniform MoS2 nanoflakes were produced at a relatively low growth temperature (650 °C). Controlling the layer number and morphology was achieved only by precursor concentration without any oxide impurity revealed by SEM, PL and Raman spectroscopy. This method can be used to make wide range of metal chalcogenides such as ZnS, SnS2, PtS2 and PdS2  

Developing extremely efficient electrocatalysts for oxygen evolution reactions (OER) is a decisive step toward the progression of rechargeable metal-oxygen batteries, CO2 reduction, and water-splitting. Nanoporous high-entropy transition-metal sulfides (np-HETMS) represent a new generation of promising OER catalysts by virtue of their exceptional catalytic activity. However, their synthesis maintains to be a challenge by reason of the thermodynamic immiscibility of the constituting multi-principal metallic elements in the sulfide structure. Herein, for the first time, the np-HETMS ((CoFeNiMnCu)S2) nanoparticles with pyrite-phase was synthesized via a facile and easy adaptable... 

In the present work, the interaction of hydrogen molecules with defective graphene structures doped by transition metal (TM) atoms is investigated by using first principles density functional theory (DFT). Defective graphene structures include Stone-Wales (SW), 585 and 555-777 and transition metals include early TMs, i.e. scandium (Sc), titanium (Ti) and vanadium (V). It is found that in comparison with the pristine graphene, presence of defects significantly enhances the metal binding. Among three defects, 585 divacancy leads to the strongest binding between graphene and metal. Hydrogen adsorption is then evaluated by sequential addition of hydrogen molecules to the system. The results... 

In this work, phase evolution, solid solution formation and diffusion behavior of three binary systems, including TaC-HfC, TaC-ZrC and HfC-ZrC, were investigated. In this regard, pure carbide powders of TaC, HfC, and ZrC were selected as starting raw materials. The prepared samples were heat treated at 2000 C for 1 hour in Ar atmosphere. For each system, three compositions were chosen for phase evolution investigation by X-ray diffractometer. Moreover, three couple samples were prepared for diffusion behavior survey through SEM/EDX analyses. It was found that ZrC diffuses faster in TaC structure rather than HfC and a single phase solid solution phase with hosting TaC is formed in TaC-HfC and... 

Electrodes made of group VIII and IB metals were examined for their redox process and electrocatalytic activities towards the oxidation of ethylene glycol in alkaline solutions. The method of cyclic voltammetery (CV) and Open circuit potentials measurement (OCP) was employed. It is found that considerable electrooxidation current are observed for silver and copper but lower anodic overpotential for oxidation is obtained for gold and platinum. Oxide layer produced on the surface of all electrodes in alkaline solution under anodic scan participates in ethylene glycol electrooxidation. Oxidation current observed in the reverse scans for platinum and gold are higher than those observed in... 

Enhancing the photoresponse of single-layered semiconductor materials is a challenge for high-performance photodetectors due to atomically thickness and limited quantum efficiency of these devices. Band engineering in heterostructure of transition metal chalcogenides (TMDs) can sort out part of this challenge. Here, we address this issue by utilizing the plasmonics phenomenon to enrich the optoelectronics property of the WSe2/MoS2 heterojunction and further enhancement of photoresponse. The introduced approach presents a contamination-free, tunable and efficient way to improve light interactions with heterojunction devices. The results showed a 3600-fold enhancement in photoresponsivity and... 

The metal sulfides with highly negative reduction potential and long life-span of photocreated electrons are conducive to being exceptional candidates for CO2 photoreduction, whereas they suffer from self-photo-oxidation (or photocorrosion) that puts the greatest impediment to their practical application. Up to now, the Z-type strategy is stated as a favorable solution to overtake photocorrosion of metal sulfides, while the eligible choice for coupling with these materials is still challenging. TiO2 with more negative onset potential holds favorable inherent peculiarities over other materials, which produces overlapped potential with various ranges of metal sulfides. In this investigation,... 

Using molecular dynamics, the behavior of nanoparticles during manipulation process is investigated in this paper. The system consists of a tip, cluster and substrate. The focus of the present research is on ultra-fine metallic nanoclusters. The system of concern is made of different transition metals. Two criteria have been proposed for evaluation of success in a pushing process. Such criteria describe the intactness of nanoparticle/substrate pair. The effects of cluster material and manipulation speed on the success of the process are investigated by atomistic simulations. Such qualitative simulation studies can evaluate the level of success of manipulation regarding different working... 

Transition metal oxides are being more frequently used as hole injection layer (HIL) in organic light emitting diodes (OLEDs), in place of polymer HILs such as PEDOT:PSS. The very thin films of the metal oxide HILs are usually deposited using vapor deposition, in order to create uniform films. Here, we report OLEDs fabricated using solution processed MoOx films as the HIL and super yellow as the emissive layer. The performance of the devices is comparable to PEDOT:PSS based devices, while the stability tests show the lifetime of MoOx-based devices is 4 × 106 h, about 40 times longer than PEDOT:PSS devices, at typical working condition. X-ray photoelectron spectroscopy (XPS) indicates both... 

Vacuum residue cracking has been successfully conducted under supercritical water condition in presence of various metal oxide nanocalysts, namely NiO, CuO, ZnO, Co2O3, and Cr2O3 synthesized at supercritical water. The cracking experiments were carried out at 450 °C. Three species of cracking: maltene, asphaltene, and coke were then weighed and their corresponding speciation was defined. Gas chromatography-mass spectrometry (GC–MS), nuclear magnetic resonance spectroscopy (NMR), thermogravimetric analysis (TGA), and elemental analysis (CHNS) tests were utilized to prove the performance of upgrading reactions. It was revealed that NiO showed the best performance among other catalyst, in which... 

This article presents an applicable intuitive current-voltage model for long-channel transistors based on 2-D materials. This model carefully predicts the transistor behavior in the saturation and triode regions, which are important for analog and digital applications. Moreover, the effect of mobility degradation on the characteristics of the transistor is probed. As a case study, the developed model has been applied to a transistor with mono-layer MoS2 as the channel material. The excellent agreement with experimental data verifies the accuracy of the model. Finally, the introduced model has been utilized to design an amplifier, a differential pair, and a low-frequency common source mixer... 

Porous carbon template decorated with mixed transition metals/metal oxides with tunable architecture is becoming increasingly important and attractive as a kind of novel electrode materials. In this way, mixed-metallic metal-organic frameworks (MOFs) provide an opportunity for fabrication of homogeneous mixed metals/metal oxides distribution in the porous carbon frame without any carbon precursor additive. Also, structures, dimensions and electrochemical performance of MOFs can be readily manipulated by simply tuning the metals molar ratio. In this study, we demonstrate the design and fabrication of petal-like NiCo/NiO-CoO metal/metal oxides with a rational composition embedded in 3D...