Emergence of superconductivity by intercalation of alkali metals and alkaline earth metals in Janus transition-metal dichalcogenide heterostructures.

Superconductivity in two-dimensional materials has attracted considerable attention. A new material belonging to the family of Janus transition metal dichalcogenides with out-of-plane structural asymmetry has been recently found to show interesting physical and chemical properties. Using density functional theory and density functional perturbation theory, within the generalized gradient approximation with van der Waals correction, we performed a detailed investigation of the electronic structure, phonon dispersion, Eliashberg spectral function, and electron-phonon coupling of Janus MSSe bilayers (M = Mo or W) and the Janus MoSSe/WSSe heterostructure intercalated with alkali metals (Li, Na, and K) or alkaline earth metals (Mg, Ca, and Sr).

Layer engineering in optoelectronic and photonic properties of single and few layer phosphorene using first-principles calculations.

Developing devices for optoelectronic and photonic applications-based nanomaterials has been one of the most critical challenges in the last decade. In this work, we use first-principles density functional theory combined with non-equilibrium Green's function to highlight for the first time the sensitivity of optoelectronic and photonic properties toward the exfoliation process. All the studied structures were relaxed and their relevant phonon modes confirm the high structural stability.

Association between polymorphisms of TLR2-1-6 and bipolar disorder in a tunisian population.

Background: Bipolar disorder (BD) is a complex neuropsychiatric disease that has been strongly linked to immune dysregulation. In particular, an abnormal inflammatory response mediated by toll-like receptor 2 - 1/6 (TLR2-1/6) was described in BD. Nevertheless, genetic factors' contribution is still unknown.

Prediction of superconductivity in Li, K, Ca, and Sr-intercalated blue phosphorene bilayer using first-principle calculations.

Blue phosphorene is an interesting two-dimensional (2D) material, which has attracted the attention of researchers, due to its affluent physical and chemical properties. In recent years, it was discovered that the intercalation of alkali metals and alkaline earth metals in 2D materials may lead to conventional Bardeen-Cooper-Schrieffer (BCS) superconductivity. In this work, the electronic structure, phonon dispersion, Eliashberg spectral function, electron-phonon coupling (EPC), and the critical temperature of blue phosphorene bilayer intercalated by alkali metals (Li, and K) and alkaline earth metals (Ca, and Sr) for both AB and AC stacking orders are studied using the density functional theory and the density functional perturbation theory, within the generalized gradient approximation with van der Waals correction.

A BCN/blue phosphorene heterostructure as an anode material for high-performance sodium-ion batteries: first principles insights.

Blue phosphorene (Blu-Pn) is a new phosphorene allotrope capable of hosting a substantial amount of sodium (Na) atoms. However, it has been reported to exhibit low electrical conductivity, chemical sensitivity, and structural stability, thus limiting its utility as an anode material for Na-ion batteries (NIBs). In this work, we introduce BCN as a protective layer for Blu-Pn.

Improved Power Conversion Efficiency with Tunable Electronic Structures of the Cation-Engineered [A]PbI Perovskites for Solar Cells: First-Principles Calculations.

Higher power conversion efficiencies for photovoltaic devices can be achieved through simple and low production cost processing of APbI3(A=CH3NH3,CHN2H4,…) perovskites. Due to their limited long-term stability, however, there is an urgent need to find alternative structural combinations for this family of materials. In this study, we propose to investigate the prospects of cation-substitution within the A-site of the APbI3 perovskite by selecting nine substituting organic and inorganic cations to enhance the stability of the material.

Improvement of the hydrogen storage performance of t-graphene-like two-dimensional boron nitride upon selected lithium decoration.

In recent years, search for applicable bidimensional (2D) hydrogen storage materials with high capacity and excellent H physisorption properties has attracted considerable attention from scientists and researchers. According to the rational design, and using first-principles calculations, we propose a t-graphene-like boron nitride monolayer (t-BN) for hydrogen storage application by replacing C atoms in t-graphene with B and N atoms. The thermal stability and polarization mechanisms of lithium atoms adsorbed at the center of octagons on the t-BN system were evaluated at 300 K using molecular dynamics (AIMD) calculations.

Theoretical investigation of FAPbSnGeX efficiency.

The use of hybrid lead halide perovskites as light absorbers in photovoltaic cells have gained large interest due to their optoelectronic properties and high efficiency. However, most hybrid perovskites contain toxic lead which has a negative impact on the environment. In this work, we systematically study the structural, electronic, and optical properties of lower lead halide perovskites FAPbSnGeX (X = I, Br, Cl), as well as discussing their photovoltaic performance (open circuit voltage ( ), the short circuit current density ( ), and the power conversion efficiency ()) using density functional theory (DFT), and we compare these with FAPbX (X = I, Br, Cl) frameworks.

First-principles study of -dodecaborates MBH (M = Li, Na, K) as solid-state electrolyte materials.

-dodecaborates MBH are considered among the potential candidates for solid-state electrolyte materials due to their high ionic conductivities. It has been demonstrated that the reorientation of the icosahedral anion BH plays a key role in high cation motion. However, this category of BH materials is still not well established with respect to their structural, thermodynamic and diffusion properties.

Electron beam analysis induces Cl vacancy defects in a NaCl thin film.

This work reports on the electron-induced modification of NaCl thin film grown on Ag(110). We show using low energy electron diffraction that electron beam bombardment leads to desorption and formation of Cl vacancy defects on NaCl surface. The topographic structure of these defects is studied using scanning tunneling microscopy (STM) showing the Cl defects as depressions on the NaCl surface.

Efficient production of few-layer black phosphorus by liquid-phase exfoliation.

Phosphorene is a new two-dimensional material that has recently attracted much attention owing to its fascinating electrical, optical, thermal and chemical properties. Here, we report on high-quality exfoliation of black phosphorus nanosheets, with controllable size produced in large quantities by liquid-phase exfoliation using -methyl-2-pyrrolidone (NMP) as a solvent under ambient conditions. The as-synthesized few layers show a great potential for solar energy conversion based on the optical results shown in this work.

Cognitive anticipation cellular automata model: An attempt to understand the relation between the traffic states and rear-end collisions.

We have investigated the accident's statistics of Europe and North America that are provided by the UN. This investigation has shown that accidents due to the traffic represent around 50 % of the total number of accidents every year. Among them, rear-end collisions hold a 20 % share.

Arsenene monolayer as an outstanding anode material for (Li/Na/Mg)-ion batteries: density functional theory.

Arsenene, a single-layer arsenic nanosheet with a honeycomb structure, has recently attracted increasing attention due to its numerous exceptional properties. In this study, density functional theory (DFT) calculations were employed to investigate and compare the interactions of Li, Na and Mg ions with the Arsenene monolayer for the purpose of using it as an anode in lithium, sodium, and magnesium ion rechargeable batteries. The results indicated that the Li, Na and Mg adatoms preferentially adsorbed on the valley sites, with negative adsorption energies of -2.

Tetrahydroacridin-9-ones, 9-chlorotetrahydroacridines, 9-amino-tetrahydroacridines and 9-(pyrazol-1-yl)-tetrahydroacridines derived from chiral cyclanones.

A series of tetrahydroacridines related to tacrine have been synthesized starting from 3-methylcyclohexananone, menthone, pulegone, carvone and dihydrocarvone (both racemic and chiral). In many cases, the yields and purity of the compounds have been improved by the use of a microwave oven. These compounds have been characterized by (1)H and (13)C NMR data.

[Complexation du 2-[(5-méthylpyrazolyl)méthyle]benzimidazole par les chlorures de cuivre et de cadmium].

The structures of dichloro[2-[(5-methyl-1H-pyrazol-3-yl-kappaN(2))methyl]-1H-1,3-benzimidazole-kappaN(3)]copper(II), [CuCl(2)(C(12)H(12)N(4))], and di-mu-chloro-bis(chloro[2-[(5-methyl-1H-pyrazol-3-yl-kappaN(2))methyl]-1H-1,3-benzimidazole-kappaN(3)]cadmium(II)), [Cd(2)Cl(4)(C(12)H(12)N(4))(2)], show that these compounds have the structural formula [ML(Cl)(2)](n), where L is 2-[(5-methylpyrazolyl)methyl]benzimidazole. When M is copper, the complex is a monomer (n = 1), with a tetrahedral coordination for the Cu atom. When M is cadmium (n = 2), the complex lies about an inversion centre giving rise to a centrosymmetric dimer in which the Cd atoms are bridged by two chloride ions and are pentacoordinated.

Continuously varying critical exponents in a sandpile model with internal disorder.

A sandpile model with an internal disorder is presented. The updating of critical sites is done according to a stochastic rule (with a probabilistic toppling q). Using a unified mean-field theory and numerical simulations, we have shown that the criticality is ensured for any value of q.

(1S,3R,8S,9S,10R)-2,2-Dichloro-9,10-epoxy-3,7,7,10-tetramethyltricyclo[6.4.0.0(1,3)]dodecane and (1S,3R,8S,10R)-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0(1,3)]dodecan-9-one.

The stereochemistries of the title compounds, both C(16)H(24)Cl(2)O, have been established by X-ray diffraction. In both structures, the seven-membered ring adopts the same conformation, whereas the six-membered ring shows an envelope conformation in the epoxydodecane structure and a boat conformation in the dodecan-9-one structure.

Kinetic Ashkin-Teller model with competing dynamics.

We study a two-dimensional nonequilibrium Ashkin-Teller model based on competing dynamics induced by contact with a heat bath at temperature T, and subject to an external source of energy. The dynamics of the system is simulated by two competing stochastic processes: a Glauber dynamics with probability p, which simulates the contact with the heat bath; and a Kawasaki dynamics with probability 1-p, which takes into account the flux of energy into the system. Monte Carlo simulations were employed to determine the phase diagram for the stationary states of the model and the corresponding critical exponents.

[Ostial stenosis of the common trunk of the left coronary artery 20 years after mediastinal irradiation].

A 43-year-old woman with no risk factors received mediastinal radiotherapy of 35 Grays at the age of 23 years for Hodgkin's disease, followed by cure of the neoplastic disease. Twenty years later, following a threatened infarction syndrome, coronary angiography revealed ostial stenosis of the left coronary trunk. The course was rapidly unfavourable immediately following the examination.