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Electronic properties of orthorhombic LiGaS2 and LiGaSe2

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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.

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Authors and Affiliations

  1. Institute of Physical Biology, South Bohemia University, Institute of System Biology and Ecology, Academy of Sciences, Nove Hrady, 37333, Czech Republic

    Ali H. Reshak

  2. Physics Department, Indian Institute of Technology Kanpur, Kanpur (UP), 208016, India

    S. Auluck

  3. Department of Chemistry, Silesian University of Technology, Strzody 9, 44-100, Gliwice, Poland

    I. V. Kityk

  4. School of Microelectronic Engineering, University Malaysia Perlis (UniMAP), Block A, Kompleks Pusat Pengajian, 02600, Arau Jejawi, Perlis, Malaysia

    Y. Al-Douri

  5. LPQ3M Laboratory, Institute of Science and Technology, University of Mascara, 29000, Mascara, Algeria

    R. Khenata

  6. Department of Physics, Faculty of Science, University of Setif, 19000, Setif, Algeria

    A. Bouhemadou

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  1. Ali H. Reshak
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  2. S. Auluck
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  3. I. V. Kityk
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  4. Y. Al-Douri
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  5. R. Khenata
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  6. A. Bouhemadou
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Correspondence to Ali H. Reshak.

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Reshak, A.H., Auluck, S., Kityk, I.V. et al. Electronic properties of orthorhombic LiGaS2 and LiGaSe2 . Appl. Phys. A 94, 315–320 (2009). https://doi.org/10.1007/s00339-008-4794-6

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  • DOI: https://doi.org/10.1007/s00339-008-4794-6

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