Diamond-like semiconductors (DLS) have structures that can be derived from the hexagonal or cubic form of diamond. Quaternary DLS are advantageous due to their chemical flexibility that can allow for tuning the physical properties. Cu2ZnSiS4 crystals were prepared by high-temperature solid-state synthesis. Single crystal X-ray diffraction was used to determine that the compound crystallizes in the noncentrosymmetric, orthorhombic space group Pmn21 with the wurtz-stannite structure. Synchrotron X-ray powder diffraction coupled with Rietveld refinement was performed to confirm the ordering of the isoelectronic Cu+ and Zn2+ in the structure.  Electronic band structure calculations were performed using WIEN2K and the band gap for Cu2ZnSiS4 was found to be direct. A band gap of 3.1eV was estimated from the diffuse reflectance spectrum. The morphology of the Cu2ZnSiS4 crystals was examined using scanning electron microscopy. X-ray photoelectron spectroscopy of the Cu2ZnSiS4 crystals will also be discussed.

Physicochemical characterization and electronic band structure of Cu<sub>2</sub>ZnSiS<sub>4</sub>

244th National Meeting (2012)

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Physicochemical characterization and electronic band structure of Cu2ZnSiS4

Physicochemical characterization and electronic band structure of Cu₂ZnSiS₄