The Stacking Faulted Nature of the Narrow Gap Semiconductor Sc2Si2Te6

Crystals of Sc2Si2Te6 have been grown and its crystal, micro- and electronic structures were investigated. The layered character of the title compound exhibits stacking faults that impede a full structural characterization by single crystal X-ray diffraction due to diffuse scattering. Based on high resolution transmission electron micrographs and diffraction patterns, the stacking faulted nature of the real structure of Sc2Si2Te6 has been revealed. Different stacking models were derived from the idealized, faultless structure and the stacking disorder was quantitatively analyzed by Rietveld refinement of powder X-ray diffraction patterns. An energetic comparison of the stacking models by density functional theory is in line with the experimental observations. Further, the bonding situation was investigated by electronic structure calculations. Sc2Si2Te6 is a narrow gap semiconductor with an indirect band gap of 0.65 eV.