Electronic structure and optical properties of α and β phases of silicon nitride, silicon oxynitride, and with comparison to silicon dioxide
- 15 June 1995
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 51 (24), 17379-17389
- https://doi.org/10.1103/physrevb.51.17379
Abstract
The electronic structure and the optical properties of α- , β- , and O crystals are studied by means of first-principles local-density calculations. Together with the earlier published result on α-, a comparative study of the electronic bonding and optical excitations in these crystals becomes possible. It is found that the electronic structure of the β and the α phases of are similar, but with some subtle differences that can be traced to different stacking sequences of the atomic layers and the slightly different local bonding structure. The electronic structure of the O crystal cannot be adequately described as a simple superposition of and α-. The presence of both Si-N and Si-O bonds in O crystals affects the local potential and results in a downward shift of the O levels. The calculated density of states (DOS) and the orbital-resolved partial DOS are in good general agreement with the photoemission and x-ray emission measurements. Better resolution in the calculated DOS shows that the upper valence band has five peaks rather than three.
Keywords
This publication has 84 references indexed in Scilit:
- Structural and optical properties of silicon oxynitride on silicon planar waveguidesApplied Optics, 1990
- Physical and Electrical Properties of Memory Quality PECVD Silicon OxynitrideJournal of the Electrochemical Society, 1990
- Infrared optical properties of silicon oxynitride films: Experimental data and theoretical interpretationJournal of Applied Physics, 1986
- Silicon Nitride Ceramics: Composition, Fabrication Parameters, and PropertiesAnnual Review of Materials Science, 1981
- The crystal structure of β-Si3N4: structural and stability considerations between α- and β-Si3N4Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1979
- Re-examination of the crystal structure of α-Si3N4Materials Research Bulletin, 1974
- Structure du nitrure de silicium αActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1969
- Structure of Si2N2O.Acta Chemica Scandinavica, 1964
- The Crystal Structure of beta-Si3N4.Acta Chemica Scandinavica, 1961
- On the crystal structure of the nitrides of silicon and germaniumActa Crystallographica, 1958