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

Abstract

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.

The Diffusion and Clustering Formation of Gold Atoms on Alpha-Graphyne

“…The discovery of graphene (Novoselov, 2004) has led to emerge a new era in material science due to its various remarkable mechanical and electronic properties including zero-gap semiconductor nature, ultrahigh carrier mobility, and unusual high intrinsic thermal conductiovity (Novoselov et al, 2005;Zhang et al, 2005;Yan et al, 2008). Since then, the list of 2D materials (graphyne (Baughman et al, 1987), silicene (Okamoto et al, 2010), and many more (Kilic et al, 2016;Ipek et al, 2018;Pekoz et al, 2018;) is fast expanding.…”