Nanoporous ZnO: Structural and electronic study under biaxial strain

Abstract

We investigated a nanoporous zinc oxide, under elastic biaxial strain, through first-principles methods based on total energy ab initio calculations using spin-polarized Density Functional Theory. The system was in a high nanopore concentration regime. Using a biaxial tension above 4% of the ZnO bulk lattice parameter we observe a distortion that could result in a phase change region in the material’s structure. It can be found that the values of energy band gap are tuned by the strain with an uncommon opposite trend of the bulk. The electronic modulation trend was confirmed by changes in the density of states. Our results show that the elastic strain leads to a non-uniform distribution of the charge localization in the nanoporous surface.