Theoretical studies on the structural, electronic, and optical properties of Ag2HgSnSe4

doi:10.1088/1674-1056/20/12/126102

Abstract We investigate the electronic structure of Ag₂HgSnSe₄ in a wurtzite-stannite structure with the first principles method. This crystal is a direct band-gap compound. In addition the dielectric function, absorption coefficient, reflectivity, and energy-loss function are studied using the density functional theory in the generalized gradient approximation. We discuss the optical transitions between the valence bands and the conduction bands in the spectrum of the imaginary part of the dielectric function at length. We also find a very high absorption coefficient and a wide absorption band for this material. The prominent structures in the spectra of reflectivity and the energy-loss function are discussed in detail.

Keywords: wurtzite-stannite density functional theory generalized gradient approximation

Received: 03 June 2011
Revised: 04 July 2011
Accepted manuscript online:

PACS:	61.82.Fk	(Semiconductors)
	71.20.Nr	(Semiconductor compounds)
	77.20.Ch
	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 10902029).

Cite this article:

Li Dan (李丹), Zhang Xing-Hong (张幸红) Theoretical studies on the structural, electronic, and optical properties of Ag₂HgSnSe₄ 2011 Chin. Phys. B 20 126102

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Theoretical studies on the structural, electronic, and optical properties of Ag2HgSnSe4

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Theoretical studies on the structural, electronic, and optical properties of Ag₂HgSnSe₄