Novel Chain and Ribbon ZnO Nanoporous Crystalline Phases in Cubic Lattice

Abstract

The chain‐ and ribbon‐like structural hierarchies are used to design two nanoporous polymorphs composed of only four‐member and six‐member rings of ZnO as primary building blocks in cubic lattice frameworks. Specifically, the bottom‐up polymeric assembly of these small simple clusters into high cubic symmetric phases is considered, with energetic, dynamic, and mechanical stabilities proven by density‐functional‐based calculations. Both phases are rivaling with those of known cage‐like nanoporous polymorphs in many porous characteristics while preserving an intrinsic wide bandgap from ZnO tetragonal bonding. Furthermore, the design scheme is feasible to apply with different morphology motifs or extend to more cluster prototypes and materials.