Effects of the slab thickness on the crystal and electronic structures of In2O3(ZnO)m revealed by first-principles calculations

•The formation mechanisms for the polytypoid structure of In2O3(ZnO)m are revealed.•The predicted band gaps are consistent with the experimental results.•The natural optimized transport channels in the layered structures are confirmed.

Many conflicting electron microscopy data for In2O3(ZnO)m indicate that it may have the polymorphous and polytypoid structures. We investigate their stabilities based on four controversial models. The calculated results confirm that the models with the zigzag feature are more stable than the others and it is possible to form different zigzag configurations in the samples as observed in the experiments. The dynamic process of eliminating the dangling bonds and the requirements of maximizing the symmetry and the distances between the In atoms in the slabs can be regarded as the dominant rules to stabilize the system, but the statistical equilibrium processes have the chances to transform it from the ground state structures to the other model structures. The study of the electronic structures based on the plane and zigzag models reveals that their band gaps and effective masses increase monotonically with m. The predicted band gaps are consistent with the experimental results. The anisotropic feature of electron effective mass tensor exhibited in the plane model differs from that of the zigzag one, which is so notable that can be employed to determine which model is more close to the actual structure of a given sample. The calculated results confirm the possibilities of the separation of conduction electrons and defects and the existence of the natural optimized transport channels in the layered structures, which demonstrate its advantage over ZnO to transport electrons and benefit its applications in the optoelectronic devices.

Graphical abstractThe conduction electrons are mainly distributed around the boundaries of the plane or zigzag shape. The optimized transport channels can be formed around the boundaries. Figure optionsDownload full-size imageDownload as PowerPoint slide