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.

Combines high-resolution TEM and DFT to resolve defect structure down to picometer precision Explains how IV+ and V+ dopants control polarity inversion in wurtzite ZnO Introduces a predictive methodology for defect stability based on cation stacking and ordering

Autorentext

Dr. Vesna Ribi received her Ph.D. in chemistry from the Faculty of Chemistry at the University of Belgrade, Serbia, in 2021 with a thesis titled 'Structural analysis of basal-plane inversion boundaries in Sn4+ and Sb5+ doped wurtzite modification of zinc oxide by transmission electron microscopy and calculations based on density functional theory'. For her dedicated work and study, she received two state scholarships and an award for the best scientific paper at the Institute for Multidisciplinary Research in Belgrade in 2021. After completing her Ph.D., she pursued a post-doctoral specialization in Electron Microscopy and Quantum Chemical Calculations at the Joef Stefan Institute in Ljubljana, Slovenia. Dr. Vesna Ribi's research in materials science encompasses structural chemistry, quantum chemical calculations, and electron microscopy. Her interest orbits around experimental and theoretical investigations of interfaces, planar and point defects, and their formation mechanisms at the atomic scale. She has presented over 35 papers at international and domestic conferences, delivered several invited talks at universities abroad, and published 10 scientific papers in international journals, including her highest-ranking paper, which was published in Advanced Materials in 2024.

Inhalt

Chapter 1 Retrospective Analysis of Inversion Boundaries in Zinc Oxide.- Chapter 2 Experimental and Theoretical Methods for Atomic-Scale Interface Analysis.- Chapter 3 Structural Modeling of Planar Faults in ZnO.- Chapter 4 DFT Study of Inversion Boundaries in ZnO.- Chapter 5 Structural Analysis of Inversion Boundaries in Sb2O3-Doped ZnO.- Chapter 6 Structural Study of Inversion Boundaries in SnO2-Doped ZnO.- Chapter 7 Summary and Outlook for Future Directions.