We calculate the electronic and optical properties of layered oxychalcogenide (LaO)CuCh (Ch = S, Se, Te) systems by using generalized gradient approximation method based on density-functional theory. As the results, we obtain direct bandgap for Ch = S, Se, and Te of 1.67, 1.44, and 1.20 eV, respectively. We also find that valence band for each Ch element can be divided into three states, i.e., antibonding and bonding states that come from strong hybridization of Cu 3d-t2g and Ch p, and nonbonding states that come from localized Cu 3d-eg states. The local symmetry of Cu ion is distorted tetrahedral due to Jahn–Teller distortion on Cu 3d states, in which dzx and dzy are at the same energy level. Using Drude–Lorentz model, highest dielectric constants and optical dichroism are found in (LaO)CuTe, while p-type conductivity is stronger in (LaO)CuSe system. Energy levels of plasmonic states can also be tuned by changing Ch element. Our results comprehensively present the electronic properties of (LaO)CuCh systems and predict the dielectric functions and plasmonic features, which are essential for novel functional device applications.

We study the new details of electronic and thermoelectric properties of polycrystalline layered oxychalcogenide systems of (BiO)Cu Ch ( Ch = Se, Te) prepared by using a solid-state reaction. The systems were characterized by using photoemission (PE) spectroscopy and four-probe temperature-dependent electrical resistivity ρ( T). PE spectra are explained by calculating the electronic properties using the generalized-gradient approximation method. PE spectra and ρ( T) show that (BiO)CuSe system is a semiconductor, while (BiO)CuTe system exhibits the metallic behavior that induces the high thermoelectric performance. The calculation of electronic properties of (BiO)Cu Ch ( Ch = S, Se, Te) confirms that the metallic behavior of (BiO)CuTe system is mainly induced by Te 5p states at Fermi energy level, while the indirect bandgaps of 0.68 and 0.40 eV are obtained for (BiO)CuS and (BiO)CuSe systems, respectively. It is also shown that the local symmetry distortion at Cu site strongly stimulates Cu 3d-t to be partially hybridized with Ch p orbitals. This study presents the essential properties of the inorganic systems for novel functional device applications.

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