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Title: Interplay of Cation Ordering and Ferroelectricity in Perovskite Tin Iodides: Designing a Polar Halide Perovskite for Photovoltaic Applications

Abstract

Owing to its ideal semiconducting band gap and good carrier transport properties, the fully inorganic perovskite CsSnI 3 has been proposed as a visible-light absorber for photovoltaic (PV) applications. However, compared to the organic inorganic lead halide perovskite CH 3NH 3PbI 3, CsSnI 3 solar cells display very low energy conversion efficiency. In this work, we propose a potential route to improve the PV properties of CsSnI 3. Using first-principles calculations, we examine the crystal structures and electronic properties of CsSnI 3, including its structural polymorphs. Next, we purposefully order Cs and Rb cations on the A site to create the double perovskite (CsRb)Sn 2I 6. We find that a stable ferroelectric polarization arises from the nontrivial coupling between polar displacements and octahedral rotations of the SnI 6 network. These ferroelectric double perovskites are predicted to have energy band gaps and carrier effective masses similar to those of CsSnI 3. More importantly, unlike nonpolar CsSnI 3, the electric polarization present in ferroelectric (CsRb)Sn 2I 6 can effectively separate the photoexcited carriers, leading to novel ferroelectric PV materials with,potentially enhanced energy conversion efficiency.

Authors:
; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1343610
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Resource Relation:
Journal Name: Inorganic Chemistry; Journal Volume: 56; Journal Issue: 1
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 14 SOLAR ENERGY

Citation Formats

Gou, Gaoyang, Young, Joshua, Liu, Xian, and Rondinelli, James M. Interplay of Cation Ordering and Ferroelectricity in Perovskite Tin Iodides: Designing a Polar Halide Perovskite for Photovoltaic Applications. United States: N. p., 2016. Web. doi:10.1021/acs.inorgchem.6b01701.
Gou, Gaoyang, Young, Joshua, Liu, Xian, & Rondinelli, James M. Interplay of Cation Ordering and Ferroelectricity in Perovskite Tin Iodides: Designing a Polar Halide Perovskite for Photovoltaic Applications. United States. doi:10.1021/acs.inorgchem.6b01701.
Gou, Gaoyang, Young, Joshua, Liu, Xian, and Rondinelli, James M. Wed . "Interplay of Cation Ordering and Ferroelectricity in Perovskite Tin Iodides: Designing a Polar Halide Perovskite for Photovoltaic Applications". United States. doi:10.1021/acs.inorgchem.6b01701.
@article{osti_1343610,
title = {Interplay of Cation Ordering and Ferroelectricity in Perovskite Tin Iodides: Designing a Polar Halide Perovskite for Photovoltaic Applications},
author = {Gou, Gaoyang and Young, Joshua and Liu, Xian and Rondinelli, James M.},
abstractNote = {Owing to its ideal semiconducting band gap and good carrier transport properties, the fully inorganic perovskite CsSnI3 has been proposed as a visible-light absorber for photovoltaic (PV) applications. However, compared to the organic inorganic lead halide perovskite CH3NH3PbI3, CsSnI3 solar cells display very low energy conversion efficiency. In this work, we propose a potential route to improve the PV properties of CsSnI3. Using first-principles calculations, we examine the crystal structures and electronic properties of CsSnI3, including its structural polymorphs. Next, we purposefully order Cs and Rb cations on the A site to create the double perovskite (CsRb)Sn2I6. We find that a stable ferroelectric polarization arises from the nontrivial coupling between polar displacements and octahedral rotations of the SnI6 network. These ferroelectric double perovskites are predicted to have energy band gaps and carrier effective masses similar to those of CsSnI3. More importantly, unlike nonpolar CsSnI3, the electric polarization present in ferroelectric (CsRb)Sn2I6 can effectively separate the photoexcited carriers, leading to novel ferroelectric PV materials with,potentially enhanced energy conversion efficiency.},
doi = {10.1021/acs.inorgchem.6b01701},
journal = {Inorganic Chemistry},
number = 1,
volume = 56,
place = {United States},
year = {Wed Sep 28 00:00:00 EDT 2016},
month = {Wed Sep 28 00:00:00 EDT 2016}
}