Energetics and structural properties of carbon and oxygen doped hexagonal boron nitride sheets

Date

2011-10-01

Author

Kökten, Hatice

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

315
views

0
downloads

Energetics and structural properties of carbon and oxygen doped hexagonal boron nitride sheets have been investigated by performing density functional theory calculations. Substitutional doping model has been considered in the neutral charge state. C and O atoms replaced either B or N site in the system as impurities. A systematic study has been performed to see the effect of cell size on the calculated quantities, such as formation energy, relaxation energy, charge and bond length. It has been found that substitution of O atom on the N site in the hexagonal BN sheet is more favorable.

Subject Keywords

Atomic and Molecular Physics, and Optics, Electronic, Optical and Magnetic Materials, Condensed Matter Physics

URI

https://hdl.handle.net/11511/42384

Journal

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

DOI

https://doi.org/10.1016/j.physe.2011.08.017

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Segregation formation, thermal and electronic properties of ternary cubic CdZnTe clusters: MD simulations and DFT calculations KURBAN, MUSTAFA; Erkoç, Şakir (Elsevier BV, 2017-04-01) Surface and core formation, thermal and electronic properties of ternary cubic CdZnTe clusters are investigated by using classical molecular dynamics (MD) simulations and density functional theory (DFT.) calculations. In this work, MD simulations of the CdZnTe clusters are performed by means of LAMMPS by using bond order potential (BOP). MD simulations are carried out at different temperatures to study the segregation phenomena of Cd, Zn and Te atoms, and deviation of clusters and heat capacity. After that,...
Density functional theory study on the structural properties and energetics of Zn(m)Te(n) microclusters Pekoez, Rengin; Erkoç, Şakir (Elsevier BV, 2008-08-01) Density functional theory calculations with B3LYP exchange-correlation functional using CEP-121G basis set have been carried out in order to elucidate the structural properties and energetics of neutral zinc telluride clusters, Zn(m)Te(n)(m + n <= 6), in their ground states. The geometric structures, binding energies, vibrational frequencies and infrared intensities, Mulliken charges on atoms, HOMO and LUMO energies, the most possible dissociation channels and their corresponding energies for the clusters h...
A theoretical study of chemical doping and width effect on zigzag graphene nanoribbons Pekoz, Rengin; Erkoç, Şakir (Elsevier BV, 2009-12-01) The energetics and the electronic properties of nitrogen- and boron-doped graphene nanoribbons with zigzag edges have been investigated using density functional theory calculations. For the optimized geometry configurations, vibrational frequency analysis and wavefunction stability tests have been carried out. Different doping site optimizations for a model nanoribbon have been performed and formation energy values of these sites revealed that zigzag edgesite for both of the dopants were the most favorable ...
Quantum chemical treatment of Li/Li+ doped defected carbon nanocapsules Pekoez, Rengin; Erkoç, Şakir (Elsevier BV, 2008-06-01) Structural and electronic properties of and () doped mono-vacancy defected carbon nanocapsule (CNC) systems have been investigated theoretically by performing semi-empirical self-consistent-field (SCF) molecular orbital (MO) and density functional theory (DFT) methods. Semi-empirical SCF MO method at PM3 level has been considered to optimize fully the geometry of the CNCs in their ground states. The total energies of these structures were calculated using B3LYP exchange-correlation functional in DFT metho...
Electronic properties of a large quantum dot at a finite temperature Gulveren, B; Atav, U; Tomak, Mehmet (Elsevier BV, 2005-09-01) The physical properties of a two-dimensional parabolic quantum dot composed of large number of interacting electrons are numerically determined by the Thomas Fermi (TF) method at a finite temperature. Analytical solutions are given for zero temperature for comparative purposes. The exact solution of the TF equation is obtained for the non-interacting system at finite temperatures. The effect of the number of particles and temperature on the properties are investigated both for interacting and non-interactin...

Citation Formats

H. Kökten, “Energetics and structural properties of carbon and oxygen doped hexagonal boron nitride sheets,” PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, pp. 215–217, 2011, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/42384.