相关论文: Molecular potentials for 2D molybdenum disulphide:…
We obtain analytical expressions for an effective potential of interaction between two- and three-dimensional (2D and 3D) solitons (including the case of 2D vortex solitons) belonging to two different modes which are incoherently coupled by…
Precise tunability of electronic properties of 2D nanomaterials is a key goal of current research in this field of materials science. Chemical modification of layered transition metal dichalcogenides leads to the creation of…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
We report ab-initio calculations of the phonon dispersion relations of the single-layer and bulk dichalcogenides MoS2 and WS2. We explore in detail the behavior of the Raman active modes, A1g and E2g as a function of the number of layers.…
Two-dimensional (2D) transition metal dichalcogenides (TMDCs), exemplified by molybdenum disulfide (MoS2), have shown exceptional potential for data-centred, energy-efficient electronic applications due to their unique electrical,…
Developing electronic devices capable of emulating biological functions is essential for advancing brain-inspired computation paradigms such as neuromorphic computing. In recent years, two-dimensional materials have emerged as promising…
The strong light emission and absorption exhibited by single atomic layer transitional metal dichalcogenides in the visible to near-infrared wavelength range makes them attractive for optoelectronic applications. In this work, using…
Both electron and phonon transport properties of single layer MoS2 (SLMoS2) are studied. Based on first-principles calculations, the electrical conductivity of SLMoS2 is calculated by Boltzmann equations. The thermal conductivity of SLMoS2…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) are prospective materials for quantum devices owing to their inherent 2D confinements. They also provide a platform to realize even lower-dimensional in-plane electron…
Spatial self-phase modulation (SSPM) is the optical nonlinear process and is a result of spatially varying refractive index profile along the line of propagation in a medium. SSPM is proved to be a method to demonstrate different photonic…
The two-dimensional (2D) semiconductor indium selenide (InSe) has attracted significant interest due its unique electronic band structure, high electron mobility and wide tunability of its band gap energy achieved by varying the layer…
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
The polynomial machine learning potentials (MLPs) described by polynomial rotational invariants have been systematically developed for various systems and used in diverse applications in crystalline states. In this study, we systematically…
Innovative applications based on two-dimensional solids require cost-effective fabrication processes resulting in large areas of high quality materials. Chemical vapour deposition is among the most promising methods to fulfill these…
High electronic transport and reasonable chemical stability of molybdenum disulfide (MoS$_2$) make it very suitable for electrochemical applications. However, its energy storage capacity is still low compared with other nanostructures. In…
In this study, we compare the performance of two phases of MoS$_2$ monolayers: 1T' and 2H, about their ability to adsorb lithium and sodium ions. Employing the density functional theory and molecular dynamics, we include the ion…
We investigate the superconducting properties of molybdenum disulphide (MoS$_2$) monolayer across a broad doping range, successfully recreating the so far unresolved superconducting dome. Our first-principles findings reveal several…
Two-dimensional (2D) compounds provide unique building blocks for novel layered devices and hybrid photonic structures. However, large surface-to-volume ratio in thin films enhances the significance of surface interactions and charging…
Molybdenum clusters, characterised by their unique structure and intriguing catalytic properties, have gained significant attention in recent years. In several existing studies density functional theory (DFT) methods have been used to find…
Transition metal dichalcogenides (TMDs) are an exciting family of 2D materials; a member of this family, MoS$_2$, became the first measured monolayer semiconductor. In this article, a generalized phenomenological continuum model for the…