scholarly journals Кластерная модель латеральной графеноподобной гетероструктуры: оценки перехода заряда

2018 ◽  
Vol 60 (9) ◽  
pp. 1815
Author(s):  
С.Ю. Давыдов
Keyword(s):  
Charge Transfer ◽  
Boron Nitride ◽  
Cluster Model ◽  
Binary Compound ◽  
Metal Substrate ◽  
Two Dimensional ◽  
Occupation Numbers ◽  
Densities Of States ◽  
Local Densities ◽  
Analytical Expressions

AbstractA simple cluster model is proposed to describe zigzag and armchair contacts of graphene to a hexagonal two-dimensional binary compound adsorbed on a metal substrate. A graphene–boron nitride heterostructure (HS) is studied in detail. Analytical expressions are obtained for the local densities of states and the occupation numbers of contact atoms. The charge transfer for quasi-free HSs is analyzed. The energy of binding of a HS to a metal substrate is estimated.

scholarly journals О декорировании зигзагообразной кромки эпитаксиального графена

2019 ◽  
Vol 61 (1) ◽  
pp. 186
Author(s):  
С.Ю. Давыдов
Keyword(s):  
Electronic Structure ◽  
Graphene Sheet ◽  
Cluster Model ◽  
Dipole Interaction ◽  
Metal Substrate ◽  
Zigzag Edge ◽  
Occupation Numbers ◽  
Local Densities ◽  
Analytical Expressions

AbstractTwo approaches are proposed to the problem of the coupling of adsorbed particles with atoms of a zigzag edge of graphene formed on a metal substrate. The first approach is based on the Kalkstein and Soven scheme, which makes it possible to determine the electronic structure of a semi-infinite graphene sheet. The second approach is based on a cluster model of a zigzag edge. Analytical expressions are obtained for the local densities of the system’s states and the occupation numbers of a carbon adatom and an adparticle. The case of an isolated adparticle is considered in detail, and a method of taking into account the dipole–dipole interaction of particles aligned along the edge is proposed.

scholarly journals Цепочечная модель зигзагообразного контакта латеральных графеноподобных гетероструктур

2018 ◽  
Vol 44 (21) ◽  
pp. 55
Author(s):  
С.Ю. Давыдов
Keyword(s):  
Boron Nitride ◽  
Density Of States ◽  
Structural Model ◽  
Hexagonal Boron Nitride ◽  
Two Dimensional ◽  
Occupation Numbers ◽  
Densities Of States ◽  
Spectrum Density ◽  
Analytical Expressions ◽  
Good Agreement

AbstractA simple structural model is proposed for the zigzag interface formed by contacting two-dimensional graphene-like compounds AB and CD (both free and formed on a metal). For the graphene–hexagonal boron nitride system, analytical expressions for the electron spectrum, density of states, and atom occupation numbers at the interface are obtained. The results of calculating the densities of states and occupation numbers within two alternative approximations are in good agreement.

scholarly journals Точно решаемая модель графеновой наноленты с зигзагообразными краями

2020 ◽  
Vol 54 (2) ◽  
pp. 170
Author(s):  
С.Ю. Давыдов ◽  
А.В. Зубов
Keyword(s):  
Structural Model ◽  
Graphene Nanoribbon ◽  
Zigzag Edge ◽  
Occupation Numbers ◽  
Densities Of States ◽  
Local Densities ◽  
Analytical Expressions

Abstract 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 example of application of the results, the problem of a Koster–Slater defect is considered.

scholarly journals Модель контакта двумерного металла и графеноподобного соединения с учетом их взаимодействия

2021 ◽  
Vol 55 (7) ◽  
pp. 578
Author(s):  
С.Ю. Давыдов ◽  
О.В. Посредник
Keyword(s):  
Charge Transfer ◽  
Schottky Barrier ◽  
Weak Coupling ◽  
Schottky Barrier Height ◽  
Green Functions ◽  
Two Dimensional ◽  
Interlayer Interaction ◽  
Occupation Numbers ◽  
Diagonal Approach ◽  
Analytical Expressions

With the account of interlayer interaction, system of graphene-like compound (GLC) and two-dimensional d-metal (2DM) is considered. Within the scope of the diagonal approach corresponding Green functions are obtained. Regime of GLC ̶ 2DM weak coupling is studied thoroughly and analytical expressions for the corrections to the occupation numbers, charge transfer and Schottky barrier height are fulfilled. It is demonstrated that the corrections obtained are of significant importance for the metals of the beginning and the end of the d-rows.

scholarly journals Цепочечная модель декорирования зигзагообразной кромки графена

2019 ◽  
Vol 53 (1) ◽  
pp. 83
Author(s):  
С.Ю. Давыдов
Keyword(s):  
Energy Band ◽  
Structural Model ◽  
Metal Substrate ◽  
Band Spectrum ◽  
Brick Wall ◽  
Zigzag Edge ◽  
Occupation Numbers ◽  
Graphene Lattice ◽  
Densities Of States ◽  
Analytical Expressions

AbstractFor a brick-wall-like lattice topologically equivalent to the graphene lattice, a simple structural model of a zigzag edge decorated with particles is constructed. Analytical expressions for the energy band spectrum, densities of states, and occupation numbers of the graphene–particles system are derived for a system in the free state and for a system formed on a metal substrate.

scholarly journals Investigation of Interaction of Noble Metals (Cu, Ag, Au, Pt and Ir) with Nanosheets

Micromachines ◽  
2021 ◽  
Vol 12 (8) ◽  
pp. 906
Author(s):  
Mansoor H. Alshehri
Keyword(s):  
Boron Nitride ◽  
Noble Metals ◽  
Hexagonal Boron Nitride ◽  
Minimum Energy ◽  
Two Dimensional ◽  
Interaction Energies ◽  
Boron Nitride Nanosheets ◽  
Metal Atoms ◽  
Starting Point ◽  
Analytical Expressions

Two-dimensional nanomaterials, such as graphene and hexagonal boron nitride nanosheets, have attracted tremendous interest in the research community and as a starting point for the development of nanotechnology. Using classical applied mathematical modeling, we derive explicit analytical expressions to determine the binding energies of noble metals, including copper, silver, gold, platinum and iridium (Cu, Ag, Au, Pt and Ir) atoms, on graphene and hexagonal boron nitride nanosheets. We adopt the 6–12 Lennard–Jones potential function, together with the continuous approach, to determine the preferred minimum energy position of an offset metal atom above the surface of the graphene and hexagonal boron nitride nanosheets. The main results of this study are analytical expressions of the interaction energies, which we then utilize to report the mechanism of adsorption of the metal atoms on graphene and hexagonal boron nitride surfaces. The results show that the minimum binding energy occured when Cu, Ag, Au, Pt and Ir were set at perpendicular distances in the region from 3.302 Å to 3.683 Å above the nanosheet surface, which correspond to adsorption energies in the region ranging from 0.842 to 2.978 (kcal/mol). Our results might assist in providing information on the interaction energies between the metal atoms and the two-dimensional nanomaterials.

scholarly journals Простые модели латеральных гетероструктур

2018 ◽  
Vol 60 (7) ◽  
pp. 1389
Author(s):  
С.Ю. Давыдов
Keyword(s):  
Charge Transfer ◽  
Density Of States ◽  
Function Method ◽  
Tight Binding ◽  
Tight Binding Approximation ◽  
Densities Of States ◽  
Infinite Lattices ◽  
Band Spectra ◽  
Analytical Expressions ◽  
Lateral Heterostructure

AbstractGeneral analytical expressions for densities of states of a lateral heterostructure, formed by the contact of two square semi-infinite lattices with single-band and two-band spectra, were obtained in the tight-binding approximation by the Green’s function method. The semi-elliptical density of states was used for numerical estimates, and the model of two interacting dimers was proposed to estimate the charge transfer. Application of this approach to description of lateral epitaxial and graphene-like heterostructures is discussed.

scholarly journals Углеродные наноструктуры на полупроводниковой подложке

2019 ◽  
Vol 61 (6) ◽  
pp. 1214
Author(s):  
С.Ю. Давыдов
Keyword(s):  
Boron Nitride ◽  
Carbon Nanostructures ◽  
Graphene Nanoribbons ◽  
Strong Coupling Regime ◽  
Main Attention ◽  
Occupation Numbers ◽  
Analytical Expressions ◽  
Semiconducting Substrate ◽  
Lateral Heterostructure ◽  
Numerical Estimations

AbstractThe 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 of semi-infinity graphene and graphene nanoribbons, and decorated carbyne). The main attention is placed to the strong-coupling regime of the nanostructures with a semiconducting substrate. The numerical estimations are given for the SiC substrate.

scholarly journals О контакте двумерного переходного металла с графеноподобным соединением

2021 ◽  
Vol 63 (6) ◽  
pp. 817
Author(s):  
С.Ю. Давыдов
Keyword(s):  
Charge Transfer ◽  
Simple Model ◽  
Barrier Height ◽  
Two Dimensional ◽  
Analytical Expressions ◽  
Metal Character

Within the scope of the simple model analytical expressions for the charge transfer and the Shottky barrier height on the contact of two-dimensional d-metal with graphene-like ANB8-N compound are obtained. It is shown that 2D metal character can be taken into account by the d-band contraction. Using Gr – 2DM and hBN – 2DM systems as an example, it is demonstrated that the proposed approach gives the appropriate results.

Generating robust two-dimensional hole gas at the interface between boron nitride and diamond

2020 ◽  
Vol 59 (9) ◽  
pp. 090910
Author(s):  
Kongping Wu ◽  
Liyong Gan ◽  
Leng Zhang ◽  
Pengzhan Zhang ◽  
Fei Liu ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Two Dimensional
Sign in / Sign up

Export Citation Format

Share Document