Structures and Optical Absorption of Bi2OS2 and LaOBiS2

Abstract

The band gaps of isostructural Bi2OS2 and LaOBiS2 were examined using optical absorption and discussed with the band structures calculated based on the crystal structures determined using synchrotron X-ray diffraction. The Bi 6p and S 3p orbitals in the Bi-S plane were computationally predicted to constitute the bands near the Fermi level. The optical reflectance spectra of Bi2OS2 and LaOBiS2 showed optical band gaps of ca. 1.0 eV, which were close to the computationally calculated direct band gaps of ca. 0.8 eV. Our results show that Bi2OS2 and LaOBiS2 are semiconductors containing direct band gaps of 0.8-1.0 eV, and they are suggested to be candidates for optoelectronic materials in the near-infrared region without highly toxic elements.

in Solid State Communications (2015)

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• Prediction of the High Thermoelectric Performance of Pnictogen Dichalcogenide Layered Compounds with Quasi-One-Dimensional Gapped Dirac-like Band Dispersion
• First-principles study of defect formation energies in LaO$X$S${}_2$ ($X=$ Sb, Bi)
• Enhanced thermoelectricity by controlled local structure in bismuth-chalcogenides
• Growth and physical properties of Ce(O,F)Sb(S,Se)2 single crystals with site-selected chalcogen atoms
• High pressure effects on La(O,F)BiS${}_2$ single crystal using diamond anvil cell with dual-probe diamond electrodes