Journal article
Interplay of Cation Ordering and Ferroelectricity in Perovskite Tin Iodides: Designing a Polar Halide Perovskite for Photovoltaic Applications
Inorganic chemistry, v 56(1), pp 26-32
02 Jan 2017
PMID: 27682844
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
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.
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Details
- Title
- Interplay of Cation Ordering and Ferroelectricity in Perovskite Tin Iodides: Designing a Polar Halide Perovskite for Photovoltaic Applications
- Creators
- Gaoyang Gou - Xi'an Jiaotong UniversityJoshua Young - Drexel UniversityXian Liu - Xi'an Jiaotong UniversityJames M. Rondinelli - Northwestern UniversityArgonne National Lab. (ANL), Argonne, IL (United States)
- Publication Details
- Inorganic chemistry, v 56(1), pp 26-32
- Publisher
- American Chemical Society; Washington, DC
- Number of pages
- 7
- Grant note
- National Supercomputer Center in Tianjin Office of the Provost, Office for Research QUEST high-performance computing facility at Northwestern University 2012CB619402 / National Basic Research Program of China DE-AC02-06CH11357 / U.S. Department of Energy, Office of Basic Energy Sciences; United States Department of Energy (DOE) Northwestern University Information Technology 11574244 / National Science Foundation of China; National Natural Science Foundation of China (NSFC) DMR-1420620; ACI-1053575 / NSF; National Science Foundation (NSF)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000391248900004
- Scopus ID
- 2-s2.0-85008895572
- Other Identifier
- 991019330914604721
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Chemistry, Inorganic & Nuclear