Abstract
Electronic structures and optical properties of wide-band-gap CaGa2S4 are investigated by using the sub-unit model systems and employing the first-principles calculation. Reflecting the arrangement of S-atom decahedron networks, there appear two one-dimentional parallel bands in higher valence bands, which are made of bonding and antibonding states of S-pz orbitals. These bands induce large optical anisotropy along the z direction and become the origin of two strong absorption-spectrum peaks observed in experiments. (© 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
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