First-principles calculations for mechanical and electronic features of strained GaP nanowires

Date

2017-03-01

Author

Mohammad, Rezek
Katırcıoğlu, Şenay

Metadata

Show full item record

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

Item Usage Stats

188
views

0
downloads

The mechanical and electronic properties of GaP nanowires are investigated by computing the Young's modulus, Poisson's ratio, energy band gap and effective carrier masses using first-principles calculations based on density functional theory. The wurtzite structural nanowires with diameters upper limited to similar to 27 angstrom are strained by uniaxial strains in the range of -7.5-7.5%. The Young's moduli of nanowires are found to be decreased with increase of the size in the direction of the Young's modulus of the bulk GaP. The Poisson's effect is determined to be stronger in GaP nanowires than in the bulk. The energy band gaps of the unstrained and strained nanowires are obtained to be enlarged with decrease of the size due to the quantum size effect. The confinement effect is found larger in the compressed nanowires than in the stretched ones. All the unstrained nanowires except the largest one are indirect band gap materials. Indirect to direct band gap transition is determined to be size and strain dependent. The effective carrier masses in all unstrained nanowires are found small compared to the ones in the bulk GaP. The effective electron and hole masses are obtained to be modulated in nanowires of this work by the compressive and both compressive/tensile strains, respectively.

Subject Keywords

Mathematical Physics, Computational Theory and Mathematics, General Physics and Astronomy, Statistical and Nonlinear Physics, Computer Science Applications

URI

https://hdl.handle.net/11511/45086

Journal

INTERNATIONAL JOURNAL OF MODERN PHYSICS C

DOI

https://doi.org/10.1142/s0129183117500395

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

FIRST-PRINCIPLES CALCULATIONS FOR THE STRUCTURAL AND ELECTRONIC PROPERTIES OF ScxAl1-xN ALLOYS Mohammad, Rezek; Katırcıoğlu, Şenay (World Scientific Pub Co Pte Lt, 2013-10-01) The first-principles calculations based on Density Functional Theory (DFT) within generalized gradient approximation (GGA) of Engel-Vosko-Perdew-Wang and modified exact exchange potential of Becke-Johnson have been introduced for the structural and electronic properties of the ScxAl1-xN alloys, respectively. The present lattice constants calculated for the ScAlN alloys and the end compounds (AlN and ScN) are found to be in very good agreement with the available experimental and theoretical ones. The stable ...
Junction formation in crossed nanotubes under pressure: Molecular-dynamics simulations Tasci, E; Malcıoğlu, Osman Barış; Erkoc, A (World Scientific Pub Co Pte Lt, 2005-09-01) Junction formation in crossed C(10,0) single wall carbon nanotubes under pressure has been investigated, using classical molecular-dynamics simulations at 1 K. It has been found that a stable mechanical junction was formed by means of placing two crossed single wall carbon nanotubes between two rigid graphene layers which move toward each other.
Structural and electronic properties of dipropyl sulfide: A theoretical investigation Calisir, Emine Deniz; Erkoç, Şakir (World Scientific Pub Co Pte Lt, 2006-08-01) The structural, vibrational, electronic and QSAR properties of the dipropyl sulfide (DPS) molecule in gas phase have been investigated theoretically by performing semi-empirical molecular orbital (AM1 and PM3), ab initio (RHF) and density functional theory calculations. The geometry of the molecule has been optimized, infrared spectrum (vibrational modes and intensities) and the electronic properties of the molecule have been calculated in its ground state. It has been found that DPS molecule kinetically ma...
Thermal stability of Benzorod arrays: Molecular-dynamics simulations Malcıoğlu, Osman Barış (World Scientific Pub Co Pte Lt, 2005-05-01) A set of Benzorod arrays on a graphene substrate has been investigated by performing classical molecular-dynamics simulations. Benzorod is composed of aligned and dehydrogenated benzene rings that are stacked to form a rod-like structure. It has been found that the arrays considered axe thermally stable up to elevated temperatures, with a dependence on length.
An alternative simple solution of the sextic anharmonic oscillator and perturbed coulomb problems IKHDAİR, SAMEER; Sever, Ramazan (World Scientific Pub Co Pte Lt, 2007-10-01) Utilizing an appropriate ansatz to the wave function, we reproduce the exact bound-state solutions of the radial Schrodinger equation to various exactly solvable sextic an-harmonic oscillator and confining perturbed Coulomb models in D-dimensions. We show that the perturbed Coulomb problem with eigenvalue E can be transformed to a sextic anharmonic oscillator problem with eigenvalue P. We also check the explicit relevance of these two related problems in higher-space dimensions. It is shown that exact solut...

Citation Formats

R. Mohammad and Ş. Katırcıoğlu, “First-principles calculations for mechanical and electronic features of strained GaP nanowires,” INTERNATIONAL JOURNAL OF MODERN PHYSICS C, pp. 0–0, 2017, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/45086.