Structural properties of ZnO binary alloy nanosystems: molecular-dynamics simulations

Kılıç, Mehmet Emin
ZnO nanostructures revealed novel implementations in optoelectronics, sensors, transducers and biomedical sciences. There are different shapes of ZnO nanostructures such as zero dimensional-0D (quantum dots, nanoparticles), one dimensional-1D (nanorods, nanowires, nanotubes) and two dimensional-2D (nanosheets) and their properties have been experimentally prepared and investigated. Thus, ZnO is one of the richest family of nanostructures among all materials, both in structures and in properties. In this thesis, structural properties of generated 0D (nanoparticles and nanorings), 1D (nanoribbons, nanorods and nanotubes) and 2D nanostructures (nanosheets) under different mechanical processes (tensile strain, compression strain, torsion) have been investigated. Additionally, the defects for nanoribbons and nanosheets have been studied both at 1 and 300 K under the applied tensile strain applications. The nanostructures have been studied both with and without periodic boundary conditions. Moreover, the thermal and structural properties of 0D nanoparticles have been investigated via the nonequilibrated molecular dynamics simulation process by increasing temperatures. Classical molecular dynamics simulations have been performed at 1 and 300 K using an atomistic potential energy function consisting of two body interactions among the atoms. Molecular Dynamics is one of the most promising methods commonly used for investigating the mechanical properties of nanostructures.
Citation Formats
M. E. Kılıç, “Structural properties of ZnO binary alloy nanosystems: molecular-dynamics simulations,” Ph.D. - Doctoral Program, Middle East Technical University, 2015.