2017/05/12 by David Mora-Fonz, David Mora‐Fonz, Tomas Lazauskas +4
Materials Science · Physics and Astronomy · #Copper-based nanomaterials and applications #Theoretical and Computational Physics #ZnO doping and properties
paper · doi:10.1021/acs.chemmater.7b01487
openalex publication_date 2017/05/12 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01
High Resolution Image Download MS PowerPoint Slide We probe and rationalize the complex surface chemistry of wurtzite ZnO by employing interatomic potential calculations coupled with a Monte Carlo procedure that sampled over 0.5 million local minima. We analyze the structure and stability of the (0001) and (0001̅) ZnO surfaces, rationalizing previous patterns found in STM images and explaining the (1 × 1) periodicity reported by LEED analysis. The full range of Zn/O surface occupancies was covered for a (5 × 5) supercell, keeping | m Zn – m O |/ N ≈ 0.24 where m and N are the numbers of occupied surface sites and total surface sites, respectively. Our calculations explain why the (5 × 5) reconstructions seen in some experiments and highlight the importance of completely canceling the inherent dipole of the unreconstructed polar surfaces. The experimentally observed rich reconstruction patterns can be traced from the lowest occupancy, showing the thermodynamically most stable configurations of both polar surfaces. Triangular and striped reconstructions are seen, inter alia, on both polar surfaces, and hexagonal patterns also appear on the O terminated surface. Our results explain the main experimental structures observed on these complex surfaces. Moreover, grand canonical simulations of ZnO polar surfaces reveal that disorder is favored and, thus, configurational entropic factors is the the cause of their stability.