Syntheses, crystal Structures and electronic Structures of new metal chalcoiodides Bi2CuSe3I and Bi6Cu3S10I

I. Chu Liang, Daniel I. Bilc, Maria Manoli, Wei Yun Chang, Wen Fu Lin, Theodora Kyratsi, Kuei Fang Hsu

研究成果: Article同行評審

4 引文 斯高帕斯(Scopus)


Two new metal chalcoiodides were synthesized by solid-state reactions at 400 °C. Crystal Data: Bi2CuSe3I, 1, monoclinic, C2/m, a=14.243(2) Å, b=4.1937(7) Å, c=14.647(2) Å, β=116.095(2)°, V=785.7(2) Å3, and Z=4; Bi6Cu3S10I, 2, orthorhombic, Pnma, a=17.476(2) Å, b=4.0078(4) Å, c=27.391(2) Å, V=1918.5(3) Å3, and Z=4. Compound 1 adopts a three-dimensional structure formed by two alternative layers, which consist of BiSe5 square pyramids, BiSe4I2 octahedra, CuSe4 tetrahedra, and CuSe2I2 tetrahedra. Compound 2 possesses a new open framework built up of BiS5 square pyramides, BiS6 octahedra, BiS8 polyhedra, and CuS4 tetrahedra where I- anions are uniquely trapped within the tunnels. Both electronic structures reveal that bismuth and chalcogenide orbitals dominate the bandgaps. The Cu d and I p states contribute to the top of valence bands, in which the distribution of I orbitals may correspond to the relative bonding interactions in 1 and 2. The optical bandgaps determined by the diffuse reflectance spectra are 0.68 eV and 0.72 eV for 1 and 2, respectively. 1 is a p-type semiconductor with high Seebeck coefficients of 460-575 μV/K in the temperature range of 300-425 K. The electrical conductivity is 0.02 S/cm at 425 K for the undoped sample. The thermal conductivity is 0.22 W/mK at 425 K.

頁(從 - 到)1-8
期刊Journal of Solid State Chemistry
出版狀態Published - 2016 二月 1

All Science Journal Classification (ASJC) codes

  • 電子、光磁材料
  • 陶瓷和複合材料
  • 凝聚態物理學
  • 物理與理論化學
  • 無機化學
  • 材料化學


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