Electronic properties of orthorhombic LiGaS2 and LiGaSe2

0343290 - ÚVGZ 2011 RIV US eng J - Článek v odborném periodiku
Reshak, Ali H - Auluck, S. - Kityk, I. V. - Al-Douri, Y. - Khenata, R. - Bouhemadou, A.
Electronic properties of orthorhombic LiGaS2 and LiGaSe2.
Applied Physics A - Materials Science & Processing. Roč. 94, č. 2 (2009), s. 315-320. ISSN 0947-8396. E-ISSN 1432-0630
Výzkumný záměr: CEZ:AV0Z60870520
Klíčová slova: single-crystals * growth * TE * SE
Kód oboru RIV: BO - Biofyzika
Impakt faktor: 1.595, rok: 2009

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.
Trvalý link: http://hdl.handle.net/11104/0005904