A Procedure to Analyze SXRD Data of CuxSz and CuxZnySz Thin Films

Quaternary semiconducting materials based on the kesterite (Cu2ZnSnS4) mineral structure are the most promising candidates to overtake the current generation of light-absorbing materials for thin-film solar cells. Electrodeposition is known as a low-cost semiconductor growth technique for applications in electronic devices such as display and photovoltaic components. Surface limited electrodeposition of metals and non-metals single-layers can be performed exploiting their underpotential deposition (UPD) by E-ALD (Electrochemical Atomic Layer Deposition) technique to obtain calchogenide thin films related to kesterite. For this reason, a wide number of semiconductors in the form of thin films were obtained by E-ALD. In particular, CuS and Cu-Zn sulfides has been produced by E-ALD and has been structurally characterized by SXRD (Surface X-Ray Diffraction) experiments performed at the synchrotron in Grenoble (ESRF). The single crystal SXRD analysis has been made by moving a silver single crystal which is the substrate of the chalcogenide crystal. The SXRD results of the deposition films are not easy to understand given the difficulty to extract the miller's indices of the chalcogenide films in such experimental setup. In order to check the possibility for a model to represent the actual chalcogenide film structure obtained by E-ALD, a procedure to derive the expected Miller indices of many models for the chalcogenide films on a silver single crystal has been implemented.