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The band gaps of isostructural Bi2OS2 and LaOBiS2 were examined using opticalabsorption and discussed with the band structures calculated based on thecrystal structures determined using synchrotron X-ray diffraction. The Bi 6pand S 3p orbitals in the Bi-S plane were computationally predicted toconstitute the bands near the Fermi level. The optical reflectance spectra ofBi2OS2 and LaOBiS2 showed optical band gaps of ca. 1.0 eV, which were close tothe computationally calculated direct band gaps of ca. 0.8 eV. Our results showthat Bi2OS2 and LaOBiS2 are semiconductors containing direct band gaps of0.8-1.0 eV, and they are suggested to be candidates for optoelectronicmaterials in the near-infrared region without highly toxic elements.

Structures and Optical Absorption of Bi2OS2 and LaOBiS2