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dc.contributor.authorLiang, I.-C.en
dc.contributor.authorBilc, D. I.en
dc.contributor.authorManoli, M.en
dc.contributor.authorChang, W.-Y.en
dc.contributor.authorLin, W.-F.en
dc.contributor.authorKyratsi, Theodoraen
dc.contributor.authorHsu, K. F.en
dc.creatorLiang, I.-C.en
dc.creatorBilc, D. I.en
dc.creatorManoli, M.en
dc.creatorChang, W.-Y.en
dc.creatorLin, W.-F.en
dc.creatorKyratsi, Theodoraen
dc.creatorHsu, K. F.en
dc.description.abstractTwo 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=4el
dc.description.abstractBi6Cu3S10I, 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. © 2015 Elsevier Inc. All rights reserved.en
dc.sourceJournal of Solid State Chemistryen
dc.subjectEnergy gapen
dc.subjectCrystal structureen
dc.subjectElectric conductivityen
dc.subjectThermal conductivityen
dc.subjectTemperature rangeen
dc.subjectElectronic structureen
dc.subjectSolid state reactionsen
dc.subjectElectrical conductivityen
dc.subjectSeebeck coefficienten
dc.subjectBonding interactionsen
dc.subjectDensity of stateen
dc.subjectDensity of statesen
dc.subjectDiffuse reflectance spectrumen
dc.subjectElectronic band structureen
dc.subjectMetal chalcoiodideen
dc.subjectP type semiconductoren
dc.subjectThree-dimensional structureen
dc.titleSyntheses, crystal Structures and electronic Structures of new metal chalcoiodides Bi2CuSe3I and Bi6Cu3S10Ien
dc.description.endingpage8Πολυτεχνική Σχολή / Faculty of EngineeringΤμήμα Μηχανικών Μηχανολογίας και Κατασκευαστικής / Department of Mechanical and Manufacturing Engineering
dc.contributor.orcidKyratsi, Theodora [0000-0003-2916-1708]

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