Structure reinvestigation of α-, β- and γ-In2S3

Abstract

Semiconducting indium sulfide (In2S3) has recently attracted considerable attention as a buffer material in the field of thin film photovoltaics. Compared with this growing interest, however, detailed characterizations of the crystal structure of this material are rather scarce and controversial. In order to close this gap, we have carried out a reinvestigation of the crystal structure of this material with an in situ X-ray diffraction study as a function of temperature using monochromatic synchrotron radiation. For the purpose of this study, high quality polycrystalline In2S3 material with nominally stoichiometric composition was synthesized at high temperatures. We found three modifications of In2S3 in the temperature range between 300 and 1300 K, with structural phase transitions at temperatures of 717 K and above 1049 K. By Rietveld refinement we extracted the crystal structure data and the temperature coefficients of the lattice constants for all three phases, including a high-temperature trigonal γ-In2S3 modification.We report on the high-resolution structure analysis of In2S3 powder with monochromatic synchrotron light in the temperature range between 300 and 1300 K. Three modifications could be identified with the two phase transitions taking place at 717 K and above 1049 K. Crystal structure parameters and their temperature dependence for all three phases were extracted from the diffraction data by Rietveld refinement.