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Electronic properties of orthorhombic LiGaS2 and LiGaSe2
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SYSNO ASEP 0343290 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Electronic properties of orthorhombic LiGaS2 and LiGaSe2 Author(s) Reshak, Ali H (UEK-B)
Auluck, S. (IN)
Kityk, I. V. (PL)
Al-Douri, Y. (MY)
Khenata, R. (DZ)
Bouhemadou, A. (DZ)Number of authors 6 Source Title Applied Physics A - Materials Science & Processing. - : Springer - ISSN 0947-8396
Roč. 94, č. 2 (2009), s. 315-320Number of pages 6 s. Language eng - English Country US - United States Keywords single-crystals ; growth ; TE ; SE Subject RIV BO - Biophysics CEZ AV0Z60870520 - UEK-B (2005-2011) UT WOS 000261257100017 DOI 10.1007/s00339-008-4794-6 Annotation 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 Gamma, 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 (EF), while Li-s/p hybridizes with Ga-p below and above EF. Also, we note that S/Se-p hybridizes with Ga-s below and above EF. Workplace Global Change Research Institute Contact Nikola Šviková, svikova.n@czechglobe.cz, Tel.: 511 192 268 Year of Publishing 2011
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