We investigate the behavior of sulfur vacancy defects, most abundant type intrinsic defect in monolayer ${\mathrm{MoS}}_{2}$, using first-principles calculations based on density functional theory. consider dependence isolated formation energy charge state and uniaxial tensile compressive strain up to 5%. also possibility clustering by examining energies pairs vacancies at various relative positions, their strain. find that there is no driving force for clustering, independent material. The...

Selective oxidation reactions on heterogeneous silver catalysts are essential for the mass production of numerous industrial commodity chemicals. However, nature active oxygen species in such is still debated. To shed light role different species, we studied methanol reaction Ag(111) single-crystal model catalyst surfaces containing two dissimilar types (electrophilic, Oe and nucleophilic, On). X-ray photoelectron spectroscopy low energy electron diffraction experiments suggested that atomic...

This study investigates the CdTe thin films prepared using two distinct methods: classical and cryogenic techniques of thermal evaporation within a substrate temperature range 100–573 K. X-ray diffraction (XRD) analysis revealed cubic (111) crystal growth across all temperatures, transitioning to an amorphous structure as approached 100 The film produced at 200 K stood out with superior structural properties, characterized by lowest surface roughness (Ra = 1.1 nm) highly uniform grain...

Transition metal phosphides (TMPs) have aroused widespread research interest in the past decade due to their excellent electrical and mechanical properties. Nonetheless, application micro- nanoelectromechanical systems (MEMS NEMS) has not been investigated. Here, we use density functional theory (DFT) explore potential of four transition-metal act as contact materials MEMS/NEMS switches. Specifically, first investigate thermodynamic stability Ru2P, RuP, Rh2P, TiP under an oxygen environment....

Defects on surfaces of semiconductors have a strong effect their reactivity and catalytic properties. The concentration different charge states defects is determined by formation energies. First-principles calculations are an important tool for computing defect energies studying the microscopic environment defect. main problem associated with widely used supercell method in these error electrostatic energy, which especially pronounced that involve surface slabs two-dimensional materials. We...

There is a variety of methods used for remote sensing objects such as acoustic, ground penetration radar detection, electromagnetic induction spectroscopy, infrared imaging, thermal neutron activation, core four-pole resonance, backscattering, X-ray and magnetic anomaly. The method that has to be can determined by the type material, geographical location (underground or water), etc. Recent studies have been concentrated on improvement criteria distances, accuracy, power consumption. In this...

In this study, the high catalytic reactivity of ruthenium phosphide (RuP2) has been identified by first-principles density functional theory (DFT) calculations for electrocatalytic hydrogen evolution reaction (HER). Complex surface reconstructions are considered applying ab initio grand canonical Monte Carlo (ai-GCMC) algorithm, efficiently providing a sufficient phase-space exploration possible surfaces. Combined with surface-phase Pourbaix diagrams, we able to identify actual surfaces that...

Gold and gold–silver alloys can be active selective oxidation catalysts. Previous work has suggested that O2 dissociation occurs at bimetallic step sites on alloys, but the site responsible for rest of reaction steps not been studied. As a first in gaining insight into this issue, we investigated adsorption oxygen other intermediates (111) (211) facets using density functional theory. Oxygen silver coverage effects were analyzed, different model structures compared. We also examined energy...

Recent experiments have revealed ripplocations, atomic-scale ripplelike defects on samples of MoS2 flakes. We use quantum mechanical calculations based density functional theory to study the effect ripplocations structural and electronic properties single-layer MoS2, and, in particular, coupling between these extended most common this material, S-vacancies. find that formation neutral S-vacancies is energetically more favorable ripplocation. In addition, we demonstrate alone do not introduce...

Transition metal carbides have been extensively used in diverse applications over the past decade. Their versatility is part thanks to their unique bonding, which displays a mixture of ionic, metallic and covalent character. While bulk structure zincblende (ZB) PtC has investigated several times, detailed understanding electronic structural properties its low-index surfaces lacking. In this work, we present an ab initio investigation five crystallographic ZB (Pt/C-terminated PtC(1 0 0), 1 0)...

Conducting metal oxides offer many advantages for novel electronics applications, including sensors, fuel cells, piezoelectric devices, and microelectronic circuits, due to their conductivity, hardness, chemically inert surfaces. In particular, high electrical conductivity mechanical properties make these materials suitable microelectromechanical nanoelectromechanical system (MEMS/NEMS) devices. NEMS switches have great potential next-generation electronic computing associated with...

A theoretical study of oxygen adsorption on gold and gold-silver surfaces by means density functional theory (DFT) calculations with an atomistic thermodynamic model is performed. The (111) (211) facets alloy are considered, their stabilization discussed upon depending O Ag coverage. details how the DFT-based can apply to transition metal surface also presented in this work.

A magnetic property of the one dimensional spin 5/2 Ising model under field has been investigated by means transfer matrix method. Thermodynamic response functions are also obtained for varying values scaling temperature and field. Entropy heat capacity system were calculated benefiting from dependencies Helmholtz free energy. Our simulation results demonstrate that as strength is increased, tend to shift relatively higher regions, these findings consistent with previous low in systems.