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Synchrotron X‐ray Powder Diffraction and Electronic Band Structure of α‐ and β‐Cu 2 ZnSiS 4
Author(s) -
Rosmus Kimberly A.,
Brunetta Carl D.,
Srnec Matthew N.,
Karuppannan Balamurugan,
Aitken Jennifer A.
Publication year - 2012
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201200259
Subject(s) - crystallography , synchrotron , powder diffraction , x ray crystallography , materials science , diffraction , x ray , crystal structure , solid state , angstrom , chemistry , physics , optics
The quaternary diamond‐like semiconductor, Cu 2 ZnSiS 4 , was synthesized by high‐temperature solid‐state synthesis at 1000 °C. High‐resolution synchrotron X‐ray powder diffraction of this product revealed the presence of two polymorphs. This data confirms that the known α‐Cu 2 ZnSiS 4 exists with the wurtz‐stannite structure in the noncentrosymmetric space group Pmn2 1 . The new polymorph, β‐Cu 2 ZnSiS 4 , crystallizes in the noncentrosymmetric space group Pn with a = 6.134092(6) Å, b = 6.392752(5) Å, c = 7.421228(8) Å, β = 90.056(1)°, Z = 2, χ 2 = 5.554, R p = 0.0857 and wR p = 0.1173. Electronic structure calculations performed for both polymorphs indicate direct bandgaps of 1.3 and 1.7 eV at the Γ‐point, respectively.