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First-principles studies on the electronic and optical properties of CuAlSe2and CuAl5Se8

Authors
Journal
Journal of Physics and Chemistry of Solids
0022-3697
Publisher
Elsevier
Volume
73
Issue
5
Identifiers
DOI: 10.1016/j.jpcs.2011.11.024
Keywords
  • A. Semiconductors
  • C. Ab Initio Calculations
  • D. Electrical Properties
  • D. Optical Properties

Abstract

Abstract The electronic structure, dielectric function, absorption coefficient, and reflectivity of two polycrystalline semiconductors CuAlSe2 and CuAl5Se8 are studied using the density functional theory within the generalized gradient approximation. There are different peaks in the spectra of the imaginary part of the dielectric function. The transitions between the valence bands and conduction bands are discussed at length. In addition, we also notice that the reduced absorption coefficient and reflectivity near band-edge in Cu-poor CuAlSe2 are closely related to a reduction of the density of states near the valence band maximum.

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