Optical properties of β-C3N4 and its pressure dependence
Abstract
The electronic and the optical properties of β-C3N4 are studied by means of first-principles local-density calculations. The structural properties obtained via total-energy calculations are in good agreement with the results of Liu and Cohen [Phys. Rev. B 41, 10727 (1990)]. The frequency-dependent optical properties are calculated after an approximate self-energy correction scheme is applied to the energy spectrum. It is found that the band gap in β-C3N4 increases linearly with pressure. The absorption spectrum shows two major peaks at 7.9 and 13.9 eV with a static dielectric constant of 3.2 predicted.
- Publication:
-
Physical Review B
- Pub Date:
- October 1994
- DOI:
- 10.1103/PhysRevB.50.11231
- Bibcode:
- 1994PhRvB..5011231Y
- Keywords:
-
- 78.20.Bh;
- 71.25.Tn;
- Theory models and numerical simulation