期刊
JOURNAL OF APPLIED PHYSICS
卷 106, 期 5, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3213359
关键词
ab initio calculations; absorption coefficients; amorphous state; dangling bonds; density functional theory; dielectric function; electron energy loss spectra; electronic structure; energy gap; Fermi level; nitrogen compounds; silicon compounds; X-ray photoelectron spectra
资金
- Research Council of Norway
We present a study of the electronic structure and optical properties of Si(3)N(4) and Si(2)N(3)H in crystalline and amorphous phases by first-principles calculations. We find that besides structural disorder those matrix atoms with dangling and floating bonds contribute to energy levels close to the Fermi level. From a comparative analysis of calculated optical spectra we conclude that the difference in optical properties between crystalline and amorphous silicon nitrides-either hydrogenated or unhydrogenated-is only small. It is present mainly in the energy range close to the fundamental band gap. At larger energies the difference is negligible. It is found that the structural disorder in silicon nitrides investigated does not affect essentially the electronic structure and optical properties of these materials. It is concluded that such amorphous silicon nitrides can be used instead of their crystalline counterparts for various applications in which optical properties of such materials are important.
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