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Determination of adsorption-controlled growth windows of chalcogenide perovskites

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Abstract

Ternary sulfides and selenides in the distorted-perovskite structure (“chalcogenide perovskites”) are predicted by theory to be semiconductors with a band gap in the visible-to-infrared and may be useful for optical, electronic, and energy conversion technologies. Here we use computational thermodynamics to predict the pressure–temperature phase diagrams for select chalcogenide perovskites. Our calculations incorporate formation energies calculated by density functional theory, and empirical estimates of heat capacities. We highlight the windows of thermodynamic equilibrium between solid chalcogenide perovskites and the vapor phase at high temperature and very low pressure. These results can guide the adsorption-limited growth of ternary chalcogenides by molecular beam epitaxy.

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Acknowledgments

S. A. F. acknowledges support from the National Science Foundation Graduate Research Fellowship under Grant No. 1122374. Any opinion, findings, and conclusions or recommendations expressed in this material are those of the authors (s) and do not necessarily reflect the views of the National Science Foundation. Y.-Y. S. acknowledges support from the National Natural Science Foundation of China under Grant No. 11774365. This project was funded in part by the MIT Skoltech Seed Fund, as part of the MIT Skoltech Program.

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Authors and Affiliations

  1. Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA, 02139, USA

    Stephen A. Filippone & R. Jaramillo

  2. State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai, 201899, China

    Yi-Yang Sun

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  1. Stephen A. Filippone
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  2. Yi-Yang Sun
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  3. R. Jaramillo
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Correspondence to R. Jaramillo.

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Filippone, S.A., Sun, YY. & Jaramillo, R. Determination of adsorption-controlled growth windows of chalcogenide perovskites. MRS Communications 8, 145–151 (2018). https://doi.org/10.1557/mrc.2018.10

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