Synchrotron X-ray Powder Diffraction and Electronic Band Structure of α- and β-Cu2ZnSiS4

The quaternary diamond‐like semiconductor, Cu2ZnSiS4, 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‐Cu2ZnSiS4 exists with the wurt...

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Bibliographic Details
Published in:Zeitschrift für anorganische und allgemeine Chemie (1950) 2012-12, Vol.638 (15), p.2578-2584
Main Authors: Rosmus, Kimberly A., Brunetta, Carl D., Srnec, Matthew N., Karuppannan, Balamurugan, Aitken, Jennifer A.
Format: Article
Language:English
Subjects:
Chalcogens
CZTS
Diamond-like
Electronic structure
Polymorphism
Online Access:Get full text
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Summary:The quaternary diamond‐like semiconductor, Cu2ZnSiS4, 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‐Cu2ZnSiS4 exists with the wurtz‐stannite structure in the noncentrosymmetric space group Pmn21. The new polymorph, β‐Cu2ZnSiS4, 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, χ2 = 5.554, Rp = 0.0857 and wRp = 0.1173. Electronic structure calculations performed for both polymorphs indicate direct bandgaps of 1.3 and 1.7 eV at the Γ‐point, respectively.
ISSN:0044-2313
1521-3749
DOI:10.1002/zaac.201200259