Abstract
Structural, energetic and electronic properties of the low-index B2O3 surfaces (1 0 1), (1 over(1, ̄) 1), (1 0 0) and (0 0 1) were studied theoretically at density-functional level. A composition scheme was developed for slab models of the surfaces. It was found that the surface stability decreases in the order (1 0 1) > (1 over(1, ̄) 1) > (1 0 0) > (0 0 1), in line with the number of unsaturated bonds per surface area. All surfaces reconstruct in order to increase the average coordination number of atoms in the upper layers. For the (1 over(1, ̄) 1) surface, a first step toward a phase transition was observed. Occupied surface states were found 0.1 eV above the valence band for the most stable (1 0 1) surface.
Original language | English |
---|---|
Pages (from-to) | 2217-2221 |
Number of pages | 5 |
Journal | Surface Science |
Volume | 602 |
Issue number | 13 |
Early online date | 6 May 2008 |
DOIs | |
Publication status | Published - 1 Jul 2008 |
Funding
This work was supported by the State of Lower Saxony, Germany, by a ‘Georg Christoph Lichtenberg’ fellowship (M.M. Islam).
Keywords
- Boron oxide surfaces
- Density functional theory
- Slab models
ASJC Scopus subject areas
- Condensed Matter Physics
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Materials Chemistry