La3CuTe5: A Narrow-Gap Semiconductor with Indirect Gap and Dual-Regime Thermally Activated Transport.

Abstract

Metal-chalcogenide systems remain a long-standing research topic because of their structural diversity and potential to host emergent phenomena. Here, we report a new compound, La3CuTe5, synthesized from the halide-flux method. Single-crystal X-ray diffraction studies indicate the structure to be unique among reported ones. The compound crystallizes in a novel structure type adopting the orthorhombic space group Pnma and a unit cell of a = 24.3947(14) Å, b = 4.4232(2) Å, and c = 10.2142(5) Å. The tetrahedral [CuTe4] building blocks form chains along [010] by corner sharing and link [LaTe7] and [LaTe8] polyhedra via edge sharing, resulting in a three-dimensional bulk structure. Thermal analysis results indicate that the material remains stable with a temperature up to 950 °C and decomposable at 1400 °C. First-principles calculations reveal an indirect electronic band gap and flat valence bands dominated by Te p and Cu d states. Optical absorption measurements yield a band gap of ∼0.65 eV, consistent with semiconducting behavior observed in transport measurements. Fittings to the temperature-dependent resistivity reveal two thermally activated regimes associated with Arrhenius-type conduction and three-dimensional variable range hopping, respectively.