The bandgap distribution investigated across the strain-induced bending ZnO nanowire

摘要

In this work, the strain dependence of electronic and optical properties in wurtzite zinc oxide (ZnO) lattice were explored. Ab initio density functional theory (DFT) was used in evaluating the energy bandgap and the dielectric tensor, respectively. The influence on the bandgap due to the shear distortion was so small that the reducing linear trends on uniaxial compressive/tensile strain were reported, in which the evolution of the absorption curve with uniaxial strain agrees well with the experimental results across the bending section. This study provides a set of useful data in analyzing the evolution of the optical adsorption across the bending ZnO nanowire, and gives a systematic explanation to the available experiments from the electronic structure's perspective.