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International Journal of Photoenergy
Volume 2016, Article ID 6193502, 9 pages
Research Article

ZnSnS3: Structure Prediction, Ferroelectricity, and Solar Cell Applications

1Department of Physics, California State University, Los Angeles, CA, USA
2Department of Electrical Engineering, California State University, Los Angeles, CA, USA

Received 10 June 2016; Revised 3 October 2016; Accepted 18 October 2016

Academic Editor: Hongxia Wang

Copyright © 2016 Radi A. Jishi and Marcus A. Lucas. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The rapid growth of the solar energy industry is driving a strong demand for high performance, efficient photoelectric materials. In particular, ferroelectrics composed of earth-abundant elements may be useful in solar cell applications due to their large internal polarization. Unfortunately, wide band gaps prevent many such materials from absorbing light in the visible to mid-infrared range. Here, we address the band gap issue by investigating the effects of substituting sulfur for oxygen in the perovskite structure ZnSnO3. Using evolutionary methods, we identify the stable and metastable structures of ZnSnS3 and compare them to those previously characterized for ZnSnO3. Our results suggest that the most stable structure of ZnSnS3 is the monoclinic structure, followed by the metastable ilmenite and lithium niobate structures. The latter structure is highly polarized, possessing a significantly reduced band gap of 1.28 eV. These desirable characteristics make it a prime candidate for solar cell applications.