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Determination of adsorption-controlled growth windows of chalcogenide perovskites

Published online by Cambridge University Press:  12 February 2018

Stephen A. Filippone Open the ORCID record for Stephen A. Filippone [Opens in a new window] ,
Yi-Yang Sun  and
R. Jaramillo
Stephen A. Filippone
Affiliation:
Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, USA
Yi-Yang Sun
Affiliation:
State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 201899, China
R. Jaramillo*
Affiliation:
Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, USA
*
Address all correspondence to R. Jaramillo at rjaramil@mit.edu
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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.

Type
Research Letters
Information
MRS Communications , Volume 8 , Issue 1 , March 2018 , pp. 145 - 151
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Copyright
Copyright © Materials Research Society 2018 

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