Atomic and Electronic Structure of Multilayer Graphene on a Monolayer Hexagonal Boron Nitride

2013 ◽  
Vol 1549 ◽  
pp. 65-70
Author(s):  
Celal Yelgel ◽  
Gyaneshwar P. Srivastava
Keyword(s):  
Boron Nitride ◽  
Density Functional ◽  
Local Density ◽  
Hexagonal Boron Nitride ◽  
Binding Energies ◽  
Multilayer Graphene ◽  
Functional Theory ◽  
Electron Speed ◽  
The Density Functional Theory ◽  
Trilayer Graphene

ABSTRACTThe atomic and electronic structures of multilayer graphene on a monolayer boron nitride (MLBN) have been investigated by using the pseudopotential method and the local density approximation (LDA) of the density functional theory (DFT). We show that the LDA energy band gap can be tuned in the range 41-278 meV for a multilayer graphene by using MLBN as a substrate. The dispersion of the π/π* bands slightly away from the K point is linear with the electron speed of 0.9×106 and 0.93×106 for graphene (MLG)/MLBN and ABA trilayer graphene (TLG)/MLBN systems, respectively. This behaviour becomes quadratic with a relative effective mass of 0.0021 for the bilayer graphene (BLG)/MLBN system. The calculated binding energies are in the range of 10-43 meV per C atom.

scholarly journals Electronic Properties of Hydrogenated Hexagonal Boron Nitride (h-BN): DFT Study

2019 ◽  
Vol 4 (2) ◽  
pp. 72-79
Author(s):  
B. Chettri ◽  
P. K. Patra ◽  
Sunita Srivastava ◽  
Lalhriatzuala ◽  
Lalthakimi Zadeng ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Hexagonal Boron Nitride ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
The Density Functional Theory

In this work, we have constructed the hydrogenated hexagonal boron nitride (h-BN) by placing hydrogen atom at different surface sites. The possibility of hydrogen adsorption on the BN surface has been estimated by calculating the adsorption energy. The electronic properties were calculated for different hydrogenated BNs. The theoretical calculation was based on the Density Functional Theory (DFT). The electron-exchange energy was treated within the most conventional functional called generalized gradient approximation. The calculated band gap of pure BN is 3.80 eV. The adsorption of two H-atoms at two symmetrical sites of B and N sites reduces the band gap value to 3.5 eV. However, in all other combination the systems show dispersed band at the Fermi level exhibiting conducting behavior. Moreover, from the analysis of band structure and Density Of States we can conclude that, the hydrogenation tunes the band gap of hexagonal boron nitride.

Mechanical and thermal properties of grain boundary in a planar heterostructure of graphene and hexagonal boron nitride

Nanoscale ◽  
2018 ◽  
Vol 10 (7) ◽  
pp. 3497-3508 ◽  
Author(s):  
Yinfeng Li ◽  
Anran Wei ◽  
Han Ye ◽  
Haimin Yao
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Thermal Properties ◽  
Boron Nitride ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Mechanical And Thermal Properties ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dynamics Method

In this study, the mechanical and thermal properties of grain boundaries (GBs) in planar heterostructures of graphene and hexagonal boron nitride (h-BN) were studied using the molecular dynamics method in combination with the density functional theory and classical disclination theory.

Boron nitride zigzag nanoribbons: optimal thermoelectric systems

2015 ◽  
Vol 17 (34) ◽  
pp. 22448-22454 ◽  
Author(s):  
K. Zberecki ◽  
R. Swirkowicz ◽  
J. Barnaś
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Thermoelectric Effects ◽  
Functional Theory ◽  
Thermoelectric Systems ◽  
The Density Functional Theory ◽  
Boron Nitride Nanoribbons

Conventional and spin related thermoelectric effects in zigzag boron nitride nanoribbons are studied theoretically within the Density Functional Theory (DFT) approach.

scholarly journals First-Principles Determination of the Polarizabilities of Carbon Tubules as a Function of Length

1994 ◽  
Vol 349 ◽  
Author(s):  
Andrew A. Quong ◽  
Mark R. Pederson
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Valence Electron ◽  
Local Density ◽  
Density Approximation ◽  
Functional Theory ◽  
Size Dependent ◽  
The Density Functional Theory ◽  
Linear And Nonlinear

ABSTRACTWe use the local-density-approximation to the density-functional theory to determine the axial polarizabilities of fullerene tubules as a function of length and winding topologies. Specifically, we present linear polarizabilities for tubules of composition C12H24, C36H24, C40H20 and C60H24. The size-dependent variation in the dipole-coupled gaps between pairs of occupied and unoccupied levels leads to enhancements in the polarizability per valence electron as the length of the tubule increases. The results are compared to recent densityfunctional based calculations of the linear and nonlinear polarizabilities for fullerene and benzene molecules.

FIRST-PRINCIPLES STUDIES ON THE ELECTRONIC STRUCTURE OF LuPd2Si2

2009 ◽  
Vol 23 (32) ◽  
pp. 5929-5934 ◽  
Author(s):  
T. JEONG
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Local Density ◽  
Spin Orbit Coupling ◽  
Electronic Band ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structure Scheme

The electronic band structure of LuPd 2 Si 2 was studied based on the density functional theory within local density approximation and fully relativistic schemes. The Lu 4f states are completely filled and have flat bands around -5.0 eV. The fully relativistic band structure scheme shows that spin–orbit coupling splits the 4f states into two manifolds, the 4f7/2 and the 4f5/2 multiplet.

First-principles study of the effect of lanthanum on the niobium diffusion in fcc Fe

2016 ◽  
Vol 30 (23) ◽  
pp. 1650157
Author(s):  
Xueyun Gao ◽  
Huiping Ren ◽  
Chunlong Li ◽  
Haiyan Wang ◽  
Huijie Tan
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Nearest Neighbor ◽  
Transformation Process ◽  
Binding Energies ◽  
Diffusion Activation Energy ◽  
Repulsive Interaction ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
And Migration

The effect of La on the diffusion of Nb in fcc Fe has been investigated using the first-principles calculations based on the density functional theory. The binding energies of Nb–vacancy, La–vacancy and La–Nb pairs have been calculated. The interactions of Nb–vacancy and La–Nb are attractive in 1nn and 2nn configurations (nn: nearest–neighbor). La atom attracts strongly with the 1nn vacancy, but has a weakly repulsive interaction with the 2nn vacancy. We consider four different Nb jumps in the presence of La atom to investigate the Nb diffusion in terms of vacancy formation and migration energy. The results suggest that La increases the diffusion activation energy of Nb in fcc Fe matrix, and is helpful to decelerate the Nb-diffusion-involved phase transformation process.

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