Electronic structure and optical properties of the red and yellow mercuric iodides

doi:10.1088/1674-1056/19/3/037102

Abstract With the help of the ab initio full-potential linearized augmented plane wave (FPLAPW) method, calculations of the electronic structure and linear optical properties are carried out for red HgI₂ and yellow HgI₂. It is found that the red HgI₂ has a direct gap of 1.22834 eV and the yellow HgI₂ has an indirect gap of 2.11222 eV. For the red HgI₂, the calculated optical spectra are qualitatively in agreement with the experimental data. Furthermore, the origins of the different peaks of $\varepsilon_2(\omega)$ are discussed. Our calculated anisotropic dielectric function of the red HgI₂ is a nice match with the experimental results. Our calculated results are able to reproduce the overall trend of the experimental reflectivity spectra. Although no comparable experimental and theoretical results are available, clearly, the above proves the reliability of our calculations, suggesting that our calculations should be convincing for the yellow HgI₂. Finally, the different optical properties are discussed.

Keywords: ab initio electronic band structure optical properties semiconductor

Received: 24 April 2009
Revised: 15 September 2009
Accepted manuscript online:

PACS:	71.15.Ap	(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
	71.20.Nr	(Semiconductor compounds)
	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
	78.40.Fy	(Semiconductors)

Fund: Project supported by Program for Science and Technology Innovation Talents in Universities of Henan Province, China (Grant No.~2008HASTIT008), the National Natural Science Foundation of China (Grant No.~10574039) and the Key Project Foundation of Science and Technology of He'nan Province, China (Grant No.~092102210166).

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Xu Bin(徐斌) and Lv Jian(吕健) Electronic structure and optical properties of the red and yellow mercuric iodides 2010 Chin. Phys. B 19 037102

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Electronic structure and optical properties of the red and yellow mercuric iodides

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