III-V surface physics for photoelectrochemical water splitting / Isaac Azahel Ruiz Alvarado ; Promotionskommission Vorsitzender: Prof. Dr. Donat As (Optoelectronic semiconductors – Group III-nitrides Department Physik – Universität Paderborn), Gutachter: Prof. Dr. Wolf Gero Schmidt (Theoretical Materials Physics Department Physik – Universität Paderborn), Gutachter: Prof. Dr. Friedhelm Bechstedt (Institut für Festkörpertheorie und Optik – Friedrich-Schiller-Universität Jena), Vertreter des Mittelbaus: Dr. Tobias Henksmeier (Optoelectronic materials and devices Department Physik – Universität Paderborn). Paderborn, 2025
Inhalt
- Abstract
- Zusammenfassung
- Contents
- Introduction
- I Methods
- Electronic structure
- Density Functional Theory
- Hohenberg-Kohn Theorems
- Kohn-Sham method
- Exchange-correlation energy
- Ionic forces
- Electronic structure and the band gap problem
- Hybrid functionals
- GW approximation
- First-principles atomistic thermodynamics
- Optical spectroscopy
- II Results
- O2 and H2O on In-rich InP surfaces
- Methodology
- InP(001) In-rich surface oxidation
- Water adsorption on InP mixed-dimer surface
- Molecular water adsorption
- Increased water coverage
- Water splitting reaction mechanism
- Band alignment for In-rich InP surface
- Conclusions
- P-rich InP surface: Defects and water
- Al/In-rich AlInP surface oxidation
- Optical spectra for AlInP surfaces
- Summary & Conclusion
- Bibliography
- List of Publications
- Relaxed geometries of relevant surfaces
- Electronic structures of relevant surfaces