We present a first-principles study of water adsorption on a wurtzite GaN (101-0) surface. We studied the structures and energetics of water adsorption, calculated the energy barrier for water dissociation, and analyzed the water-water interactions. The results are very different from water adsorption on ZnO (101-0). Water is found to adsorb dissociatively; the energy barrier for the dissociation is negligible. As a result of substrate strain-mediated interactions and hydrogen bonding, dense island agglomerates are energetically favored at submonolayer water coverage.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films