Ab-initio study of structural, elastic and electronic properties of core/shell nanowires

Some of these properties are noticeable improvement at the nanoscale, specially when ZnO together with other material create heterostructures. Recently, core/shell nanowires have been synthesized in order to raise the performance in devices like piezo-electronic sensors, photovoltaic cells, and optoelectronic devices.

In this work, we introduce a theoretical study of structural, elastic and electronic properties of core/shell nanostructures of ZnO/X (X=ZnS, BeO) when they are subjected to uniaxial stresses in the [0001] direction. Hexagonal nanowires, whose diameters range from 1.5 to 2.8 nm, were ab-initio studied using the density functional theory, in the generalized gradient approximation (GGA), implemented in the SIESTA code. By applying uniaxial stresses, we calculated the Young modulus, maximum tensile, and both total (TDOS) and projected electronic density of states (PDOS).