Structure of Inversion Boundaries in Doped ZnO: Atomic-Scale Insights from Electron Microscopy and Quantum Chemical Calculations

This brief discusses the atomic-scale structure and stability of inversion boundaries (IBs) in Sb- and Sn-doped wurtzite ZnO, a material of great interest due to its electronic, optical, and transport properties. This brief discusses the atomic-scale structure and stability of inversion boundaries (IBs) in Sb- and Sn-doped wurtzite ZnO, a material of great interest due to its electronic, optical, and transport properties. Using a combination of advanced electron microscopy, density functional theory calculations, and image-based modeling, the study reveals how dopants with higher oxidation states drive polarity inversion in ZnO and influence defect formation, cation ordering, and stacking stability. The implemented methodology can predict structural details with confidence levels better than 1 pm. Ultimately, the book offers both experimental insights and theoretical predictions that help resolve long-standing questions about IBs and demonstrate a generalizable methodology for understanding dopant-induced planar defects in functional materials. It is a valuable resource for graduate students, researchers, and professionals working in the fields of materials science, solid-state physics, nanotechnology, and semiconductor engineering.