Reconstruction and electronic structure of the vacancy-free N- and B-terminated c-BN (100) surfaces
Abstract
Using first-principles calculations we find that dimers on the N-terminated c-BN (100) surface favor to be arranged in infinite long dimer rows with the (2×1) reconstruction, while on the B-terminated c-BN (100) surface the dimers tend to form a (4×2) three-dimer-row and one-shifted dimer pattern. The electronic structure calculations yield that both the N- and B-terminated c-BN (100) surfaces are semimetallic. We also find a significant ~2 eV work function difference between these two surfaces.
- Publication:
-
Physical Review B
- Pub Date:
- February 2001
- DOI:
- 10.1103/PhysRevB.63.073305
- Bibcode:
- 2001PhRvB..63g3305T
- Keywords:
-
- 68.35.Bs;
- 73.30.+y;
- 73.20.-r;
- Structure of clean surfaces;
- Surface double layers Schottky barriers and work functions;
- Electron states at surfaces and interfaces