Perspectives and Design Principles of Vacancy-Ordered Double Perovskite Halide Semiconductors

Annalise E. Maughan; Alex M. Ganose; David O. Scanlon; James R. Neilson

doi:10.1021/acs.chemmater.8b05036

Perspectives and Design Principles of Vacancy-Ordered Double Perovskite Halide Semiconductors

Annalise E. Maughan, Alex M. Ganose, David O. Scanlon, James R. Neilson^*

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Review article › peer-review

Abstract

Halide perovskite semiconductors such as methylammonium lead iodide (CH ₃ NH ₃ PbI ₃ ) have achieved great success in photovoltaic devices; however, concerns surrounding toxicity of lead and material stability have motivated the field to pursue alternative perovskite compositions and structures. Vacancy-ordered double perovskites are a defect-ordered variant of the perovskite structure characterized by an antifluorite arrangement of isolated octahedral units bridged by A-site cations. In this Review, we focus upon the structure-dynamics-property relationships in vacancy-ordered double perovskite semiconductors as they pertain to applications in photovoltaics, and we propose avenues of future study within the context of the broader perovskite halide literature. We describe the compositional and structural motifs that dictate the optical gaps and charge transport behavior and discuss the implications of charge ordering, lattice dynamics, and organic-inorganic coupling upon the properties of these materials. The design principles we elucidate here represent an important step toward extending our understanding of perovskite functionality to defect-ordered perovskites.

Original language	English
Pages (from-to)	1184-1195
Number of pages	12
Journal	Chemistry of Materials
Volume	31
Issue number	4
DOIs	https://doi.org/10.1021/acs.chemmater.8b05036
Publication status	Published - 26 Feb 2019

Bibliographical note

Funding Information:
This work was supported by Grant DE-SC0016083 funded by the U.S. Department of Energy, Office of Science. J.R.N. and A.E.M. acknowledge support from Research Corporation for Science Advancement through a Cottrell Scholar Award, and J.R.N. thanks the A.P. Sloan Foundation for assistance provided from a Sloan Research Fellowship. This work made use of the ARCHER UK National Supercomputing Service, via membership of the UKâ€™s HEC Materials Chemistry Consortium which is funded by EPSRC (Grant EP/L000202). D.O.S. acknowledges support from the EPSRC (Grant EP/N01572X/1). D.O.S. acknowledges membership of the Materials Design Network. A.M.G. acknowledges Diamond Light Source for the cosponsorship of a studentship on the EPSRC Centre for Doctoral Training in Molecular Modeling and Materials Science (Grant EP/L015862/1).

Publisher Copyright:
© 2019 American Chemical Society.

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering
Materials Chemistry

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This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1021/acs.chemmater.8b05036

Cite this

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title = "Perspectives and Design Principles of Vacancy-Ordered Double Perovskite Halide Semiconductors",

abstract = " Halide perovskite semiconductors such as methylammonium lead iodide (CH 3 NH 3 PbI 3 ) have achieved great success in photovoltaic devices; however, concerns surrounding toxicity of lead and material stability have motivated the field to pursue alternative perovskite compositions and structures. Vacancy-ordered double perovskites are a defect-ordered variant of the perovskite structure characterized by an antifluorite arrangement of isolated octahedral units bridged by A-site cations. In this Review, we focus upon the structure-dynamics-property relationships in vacancy-ordered double perovskite semiconductors as they pertain to applications in photovoltaics, and we propose avenues of future study within the context of the broader perovskite halide literature. We describe the compositional and structural motifs that dictate the optical gaps and charge transport behavior and discuss the implications of charge ordering, lattice dynamics, and organic-inorganic coupling upon the properties of these materials. The design principles we elucidate here represent an important step toward extending our understanding of perovskite functionality to defect-ordered perovskites.",

author = "Maughan, {Annalise E.} and Ganose, {Alex M.} and Scanlon, {David O.} and Neilson, {James R.}",

note = "Funding Information: This work was supported by Grant DE-SC0016083 funded by the U.S. Department of Energy, Office of Science. J.R.N. and A.E.M. acknowledge support from Research Corporation for Science Advancement through a Cottrell Scholar Award, and J.R.N. thanks the A.P. Sloan Foundation for assistance provided from a Sloan Research Fellowship. This work made use of the ARCHER UK National Supercomputing Service, via membership of the UK{\^a}€{\texttrademark}s HEC Materials Chemistry Consortium which is funded by EPSRC (Grant EP/L000202). D.O.S. acknowledges support from the EPSRC (Grant EP/N01572X/1). D.O.S. acknowledges membership of the Materials Design Network. A.M.G. acknowledges Diamond Light Source for the cosponsorship of a studentship on the EPSRC Centre for Doctoral Training in Molecular Modeling and Materials Science (Grant EP/L015862/1). Publisher Copyright: {\textcopyright} 2019 American Chemical Society.",

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N2 - Halide perovskite semiconductors such as methylammonium lead iodide (CH 3 NH 3 PbI 3 ) have achieved great success in photovoltaic devices; however, concerns surrounding toxicity of lead and material stability have motivated the field to pursue alternative perovskite compositions and structures. Vacancy-ordered double perovskites are a defect-ordered variant of the perovskite structure characterized by an antifluorite arrangement of isolated octahedral units bridged by A-site cations. In this Review, we focus upon the structure-dynamics-property relationships in vacancy-ordered double perovskite semiconductors as they pertain to applications in photovoltaics, and we propose avenues of future study within the context of the broader perovskite halide literature. We describe the compositional and structural motifs that dictate the optical gaps and charge transport behavior and discuss the implications of charge ordering, lattice dynamics, and organic-inorganic coupling upon the properties of these materials. The design principles we elucidate here represent an important step toward extending our understanding of perovskite functionality to defect-ordered perovskites.

AB - Halide perovskite semiconductors such as methylammonium lead iodide (CH 3 NH 3 PbI 3 ) have achieved great success in photovoltaic devices; however, concerns surrounding toxicity of lead and material stability have motivated the field to pursue alternative perovskite compositions and structures. Vacancy-ordered double perovskites are a defect-ordered variant of the perovskite structure characterized by an antifluorite arrangement of isolated octahedral units bridged by A-site cations. In this Review, we focus upon the structure-dynamics-property relationships in vacancy-ordered double perovskite semiconductors as they pertain to applications in photovoltaics, and we propose avenues of future study within the context of the broader perovskite halide literature. We describe the compositional and structural motifs that dictate the optical gaps and charge transport behavior and discuss the implications of charge ordering, lattice dynamics, and organic-inorganic coupling upon the properties of these materials. The design principles we elucidate here represent an important step toward extending our understanding of perovskite functionality to defect-ordered perovskites.

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Perspectives and Design Principles of Vacancy-Ordered Double Perovskite Halide Semiconductors

Abstract

Bibliographical note

ASJC Scopus subject areas

UN SDGs

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