Surface saturation effect on mechanical and optical properties of ZnO nanowires

In this work, on the basis of density functional theory and the generalized gradient approximation (GGA) we optimized the electronic structure of the unsaturated and hydrogen saturated ZnO nanowires with [0001] orientation. Studying the effects of a uniaxial strain on the nanowires, we calculated the Young’s modulus and the effective piezoelectric coefficient of the nanowires. Furthermore, the effect of this uniaxial strain on the imaginary part of dielectric function of the nanowires was investigated.