Structural Properties of Pristine and Defected ZnO Nanosheets Under Biaxial Strain: Molecular Dynamics Simulations

Date

2016-02-01

Author

Kilic, Mehmet Emin
Erkoç, Şakir

Metadata

Show full item record

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

Item Usage Stats

220
views

0
downloads

Structural properties of defected zinc oxide nanosheets have been investigated by performing classical molecular dynamics simulations. An atomistic potential energy function has been used to represent the interactions among the atoms. Different types of defects (vacancy, exchange, Stone Wales like, line defect and ring-like) at the central region have been considered for the nanosheets. Strain has been applied to the generated ZnO nanostructures along both x- and y-axes, which has been realized at two different temperatures, 1 and 300 K. It has been found that ZnO nanosheets following strain application undergo a structural change depending on the temperature, type of the defect and the absence or presence of periodic boundaries. The rate of strain applied also plays an important role in the structural properties of the defected ZnO nanosheets.

Subject Keywords

ZnO Nanosheets, Molecular-dynamics, Defects , Mechanical properties

URI

https://hdl.handle.net/11511/51532

Journal

JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY

DOI

https://doi.org/10.1166/jnn.2016.10742

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Structural Properties of ZnO Nanotubes Under Uniaxial Strain: Molecular Dynamics Simulations Kilic, Mehmet Emin; Erkoç, Şakir (2013-10-01) Structural properties of zinc oxide nanotubes with zigzag, armchair and chiral geometries have been investigated by performing classical molecular dynamics simulations. An atomistic potential energy function has been used to represent the interactions among the atoms. Strain has been applied to the generated ZnO nanostructures along their length, which has been realized at two different temperatures, 1 K and 300 K. It has been found that ZnO nanostructures following strain application undergo a structural c...
Structural Properties of beta-Fe2O3 Nanorods Under Strain: Molecular Dynamics Simulations Alaei, Sholeh; Erkoç, Şakir (2014-01-01) Structural properties of beta-Fe2O3 nanorods under uniaxial strain have been investigated by performing molecular dynamics simulations at different temperatures. Two different atomistic potential energy functions (PEFs) were used to make a comparative study. It followed from our results that the PEF used to model a given material was rather significant; different PEFs would give rise to different characteristics for the same material.
Structural properties of indium phosphide nanorods: molecular dynamics simulations Nayir, Nadire; TAŞCI, EMRE; Erkoç, Şakir (2016-01-01) We study the structural properties of the indium phosphide nanorods of different thickness in zinc blende and wurtzite phases by performing classical molecular dynamics simulations using an inter-atomic potential. In addition to different temperatures, the nanorods are also investigated under strain and compression. When the stretch is applied, simulations reveal that the sequence of the irreversible structural transformation for the zinc blende nanorods is zinc blende -> rock salt -> wurtzite and the wurtz...
Mechanical properties of CdZnTe nanowires under uniaxial stretching and compression: A molecular dynamics simulation study Kurban, Mustafa; Erkoç, Şakir (2016-09-01) Structural and mechanical properties of ternary CdZnTe nanowires have been investigated by performing molecular dynamics simulations using an atomistic potential. The simulation procedures are carried out as uniaxial stretching and compression at 1 K and 300 K. The results demonstrate that the mechanical properties of CdZnTe ternary nanowires show significantly a dependence on size and temperature under uniaxial stretching and compression.
Molecular Dynamics Simulations of ZnO Nanostructures Under Strain: II-Nanorods Kilic, Mehmet Emin; Erkoç, Şakir (American Scientific Publishers, 2013-01-01) Structural properties of zinc oxide nanorods have been investigated by performing classical molecular dynamics simulations. Atomistic potential energy function has been used to represent the interactions among the atoms. Strain has been applied to the generated ZnO nanostructures along their length, which has been realized at two different temperatures, 1 K and 300 K. It has been found that ZnO nanostructures following strain application undergo a structural change depending on temperature and geometry.

Citation Formats

M. E. Kilic and Ş. Erkoç, “Structural Properties of Pristine and Defected ZnO Nanosheets Under Biaxial Strain: Molecular Dynamics Simulations,” JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, pp. 1506–1516, 2016, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51532.