相关论文: Registry dependent potential for interfaces of gol…
A new type of self-similar potential is used to study a multibarrier system made of graphene. Such potential is based on the traditional middle third Cantor set rule combined with a scaling of the barriers height. The resulting transmission…
Among the recent achievements of sodium-ion battery (SIB) electrode materials, hybridization of two-dimentional (2D) materials is one of the most interesting appointments. In this work, we propose to use the 2D hybrid composites of SnS2…
Graphene demonstrated potential for practical applications owing to its excellent electronic and thermal properties. Typical graphene field-effect transistors and interconnects built on conventional SiO2/Si substrates reveal the breakdown…
We study the role of long-range electron-electron interactions in a system of two-dimensional anisotropic Dirac fermions, which naturally appear in uniaxially strained graphene, graphene in external potentials, some strongly anisotropic…
We introduce interatomic potentials for tungsten in the bcc crystal phase and its defects within the Gaussian Approximation Potential (GAP) framework, fitted to a database of first principles density functional theory (DFT) calculations. We…
A specific structure of doped graphene with substituted silicon impurity is introduced and ab. initio density-functional approach is applied for energy band structure calculation of proposed structure. Using the band structure calculation…
Intercalation of different species under graphene on metals is an effective way to tailor electronic properties of these systems. Here we present the successful intercalation of metallic (Cu) and gaseous (oxygen) specimens underneath…
We investigate the effect of ellipticity ratio of the polarized radiation field on optoelectronic properties of a two-dimensional (2D) semi-Dirac (SD) system. The optical conductivity is calculated within the energy balance equation…
Indium phosphide and derived compound semiconductors are materials often involved in high-efficiency solar water splitting due to their versatile opto-electronic properties. Surface corrosion, however, typically deteriorates the performance…
A dispersion-corrected density functional theory study of the photosensitizer [Ir(ppy)$_2$(bpy)]$^+$ and its derivatives bound to silver clusters Ag$_n$ ($n$=2-20, 92) is performed. The goal is to provide a new system-specific set of…
We measure the adsorption height of hydrogen-intercalated quasi-free-standing monolayer graphene on the (0001) face of 6H silicon carbide by the normal incidence x-ray standing wave technique. A density functional calculation for the full…
Hybrid two-dimensional (2D) materials have attracted increasing interest as platforms for tailoring electronic properties through interfacial design. Very recently, a novel hybrid 2D material termed glaphene, which combines monolayers of 2D…
The complete theory of electrical conductivity of graphene at arbitrary temperature is developed with taken into account mass-gap parameter and chemical potential. Both the in-plane and out-of-plane conductivities of graphene are expressed…
Two-dimensional (2D) tin monoxide (SnO) has attracted much attention owing to its distinctive electronic and optical properties, which render itself suitable as a channel material in field effect transistors (FETs). However, upon contact…
Graphdiyne is prepared on metal surface, and making devices out of it also inevitably involves contact with metals. Using density functional theory with dispersion correction, we systematically studied for the first time the interfacial…
High-entropy alloys (HEAs) exhibit exceptional catalytic performance due to their complex surface structures. However, the vast number of active binding sites in HEAs, as opposed to conventional alloys, presents a significant computational…
Material characterization in nano-mechanical tests requires precise interatomic potentials for the computation of atomic energies and forces with near-quantum accuracy. For such purposes, we develop a robust neural-network interatomic…
Carbon allotropes such as diamond, nano-tube, Fullerene, and Graphene, have unique lattice symmetries of crystal lattice, but these are topologically trivial. We have proposed a topologically-nontrivial allotrope, named Hopfene, which has…
Graphene sheets with regular perforations, dubbed as antidot lattices, have theoretically been predicted to have a number of interesting properties. Their recent experimental realization with lattice constants below 100 nanometers stresses…
The emerging two-dimensional (2D) materials exhibit a wide range of electronic properties, ranging from insulating hexagonal boron nitride, semiconducting transition metal dichalcogenides such as molybdenum disulfide, to semi-metallic…