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Applied Physics A

, Volume 94, Issue 2, pp 315–320 | Cite as

Electronic properties of orthorhombic LiGaS2 and LiGaSe2

  • Ali H. Reshak
  • S. Auluck
  • I. V. Kityk
  • Y. Al-Douri
  • R. Khenata
  • A. Bouhemadou
Article

Abstract

We report theoretical calculations of the band structure and density of states for orthorhombic LiGaS2 (LGS) and LiGaSe2 (LGSe). These calculations are based on the full potential linear augmented plane wave (FP-LAPW) method within a framework of density functional theory. Our calculations show that these crystals have similar band structures. The valence band maximum (VBM) and the conduction band minimum (CBM) are located at Γ, resulting in a direct energy band gap. The VBM is dominated by S/Se-p and Li-p states, while the CBM is dominated by Ga-s, S/Se-p and small contributions of Li-p and Ga-p. From the partial density of states we find that Li-p hybridizes with Li-s below the Fermi energy (E F), while Li-s/p hybridizes with Ga-p below and above E F. Also, we note that S/Se-p hybridizes with Ga-s below and above E F.

PACS

70 71.15.Ap 71.1 71.15.-m 

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Copyright information

© Springer-Verlag 2008

Authors and Affiliations

  • Ali H. Reshak
    • 1
  • S. Auluck
    • 2
  • I. V. Kityk
    • 3
  • Y. Al-Douri
    • 4
  • R. Khenata
    • 5
  • A. Bouhemadou
    • 6
  1. 1.Institute of Physical BiologySouth Bohemia University, Institute of System Biology and Ecology, Academy of SciencesNove HradyCzech Republic
  2. 2.Physics DepartmentIndian Institute of Technology KanpurKanpur (UP)India
  3. 3.Department of ChemistrySilesian University of TechnologyGliwicePoland
  4. 4.School of Microelectronic EngineeringUniversity Malaysia Perlis (UniMAP)Arau JejawiMalaysia
  5. 5.LPQ3M Laboratory, Institute of Science and TechnologyUniversity of MascaraMascaraAlgeria
  6. 6.Department of Physics, Faculty of ScienceUniversity of SetifSetifAlgeria

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