Journal
SOLAR ENERGY MATERIALS AND SOLAR CELLS
Volume 95, Issue 6, Pages 1482-1488Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.solmat.2011.01.002
Keywords
Kesterites; Thin film solar cells; Compound semiconductors; Crystal structure; Structural phase transitions
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The atomic structure of the potential photovoltaic materials Cu2ZnSnS4 (CZTS) and Cu2ZnSnSe4 (CZTSe) is discussed on the basis of a structural analysis of neutron powder diffraction data refined by the Rietveld analysis. Both compounds were found to crystallize in the kesterite type structure, but with a disorder within the Cu-Zn layers at z=1/4 and 3/4. The latter causes Cu-Zu and Zn-Cu anti-site defects, whose concentration depends on the sample growth conditions. The temperature dependent structural phase transition in CZTS was studied by in-situ high temperature diffraction experiments using high energy synchrotron X-rays. The transition from the tetragonal kesterite to the cubic sphalerite type structure is discussed by means of the interplay of increasing and decreasing cation-anion-cation bond angles in the coordination tetrahedra, reflected by the shift of the anion atomic coordinates to more ideal (x and y) or non-ideal (z) values. This striking behavior may be connected with frustrations that occur due to the triangular geometry of the coordination tetrahedra. (C) 2011 Elsevier B.V. All rights reserved.
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