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Article
Estimates of the Elastic, Dielectric, and Optical Characteristics of a Cubic BAs Single Crystal
To estimate the physical characteristics of cubic boron arsenide, Keating’s model of force constants and Harrison’s method of bonding orbitals are used. The harmonic and anharmonic characteristics are consider...
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Article
Model Estimates of the Quantum Capacitance of Graphene Nanostructures
Quantum capacitance CQ of an infinite graphene sheet, a graphene nanoribbon, and a chain of carbon atoms (carbyne) have been analytically estimated within the framework of simple models. A nonmonotonic dependence...
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Article
On the Dipole–Dipole Interaction of Atoms in the Layers Adsorbed on Three- and Two-Dimensional Semiconductors
Simple model schemes for taking into account the dipole–dipole repulsion of adatoms in submonolayers on three- and two-dimensional semiconductor substrates are proposed. General expressions for determining the...
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Article
2D SiC/Si Structure: Electron States and Adsorbability
A model of a heterostructure consisting of a silicon-carbide single layer formed on a massive silicon substrate is proposed. The problem of the adsorption of alkali metal atoms and halogen atoms on the carbon ...
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Article
Dependence of the Electronic Structure of a Graphene Nanoribbon on the Concentration of Adsorbed Particles
The effect of the indirect exchange of particles adsorbed on a graphene nanoribbon on the width of the induced energy gap and the effective mass of carriers is studied. Analytical dependences of these characte...
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Article
AlN and GaN Nanostructures: Analytical Estimations of the Characteristics of the Electronic Spectrum
Analytical expressions for the band gaps and characteristic velocities and effective masses of carriers are obtained for infinite flat sheets, free and decorated nanoribbons with zigzag edges, and chains of al...
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Article
Low-Dimensional Silicon-Carbide Structures: Analytical Estimates of Electron-Spectrum Characteristics
Using the Green’s function method within the tight-binding approximation, the electronic structure of an infinite silicon-carbide sheet, and nanoribbons and one-dimensional chains cut from it, is considered. A...
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Article
Magnetization of Epitaxial Graphene Induced by Magnetic Metallic Substrate
A model of the energy diagram is proposed for graphene (Gr) monolayer formed on a magnetic transition metal (MTM). The regimes of the strong and weak Gr–MTM coupling are considered; the analytical expressions ...
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Article
Adsorption of Ga and Cl Atoms and GaCl Molecule on Silicon Carbide: Model Approach
The metallic ion components of the absorption energy of Ga and Cl atoms on C and Si faces of p- and n-SiC have been calculated in the framework of the Haldane–Anderson model. It is shown, first, that the ion cont...
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Article
Exactly Solvable Model Problem on a Graphene Nanoribbon with Zigzag Edges
Exact analytical expressions for the local densities of states and the occupation numbers of atoms at the zigzag edge of a graphene nanoribbon are derived in the context of a simple structural model. As an exa...
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Article
Effective Masses and Characteristic Velocities of Charge Carriers in Low-Dimensional ANB8 –N Structures
Simple structural models and a previously proposed theory have been used for estimating bandgap widths, effective masses, and effective velocities of charge carriers in sheet- and zigzag-type nanoribbon and ch...
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Article
Adsorption of Barium Atoms on Silicon Carbide
The adsorption of barium atoms on C and Si faces of 3C-, 6H-, and 4H-SiC polytypes is examined using the Haldane–Anderson model. The charge transfer from a barium adatom to the substrate is analyzed with band and...
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Article
Magnetic States of the Zigzag Edge of a Graphene Nanoribbon
Using a simple structural model and the multicenter Anderson Hamiltonian, Green’s functions are obtained for the atoms of the zigzag edge of an epitaxial graphene nanoribbon. The electronic structure of the fr...
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Article
Adsorption of Polar Molecules on a Solid Substrate
Abstract—A simple scheme for estimating the adsorption energy of polar molecules on solid state substrates has been proposed within the Harrison bond orbitals method. Analytical expressions are obtained for the i...
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Article
Coulomb Electron Interaction between an Adsorbate and Substrate: a Model of a Surface Dimer
The Coulomb interaction in the adsorption (adsorbate—substrate) system is reduced to a short-range repulsion between electrons of the adsorbed particle and atom of the substrate, which form a surface dimer. It...
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Article
On the Adsorption of Gases on Silicon Carbide: Simple Estimates
The adsorption of atomic and molecular nitrogen and ammonia on silicon carbide is considered within two physically different (solid-state and quantum-chemical) approaches. In the solid-state approach, the Hald...
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Article
Estimations of the Fermi Velocity and Effective Mass in Epitaxial Graphene and Carbyne
It is shown that the Fermi velocity of electrons is a natural characteristic of gapless graphene and cumulene modification of carbyne weakly coupled with the substrate. At the same time, in the presence of gap...
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Article
Epitaxial Carbyne: Analytical Results
The Green’s function method in the tight-binding approximation is used to obtain analytical expressions for the electronic spectra and densities of states for two carbyne structural modifications (cumulene and...
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Article
Carbon Nanostructures on a Semiconductor Substrate
The analytical expressions for the density of states and the occupation numbers are obtained for simple models of carbon nanostructures (graphene–boron nitride lateral heterostructure, decorated zigzag edges o...
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Article
A Model of a Surface Dimer in the Problem of Adsorption
Abstract—The adsorption system has been represented in a form of two regions: a dimer, which includes the ad particle and substrate surface atom, and the rest of the space. Metal, semiconductor, and graphene (sem...
