Unconventional Long-Range Cation Ordering in Copper Selenide Nanocrystals

Jaeyoung Heo; Daniel Dumett Torres; Prashant K. Jain

doi:10.1021/acs.chemmater.8b04053

Unconventional Long-Range Cation Ordering in Copper Selenide Nanocrystals

Jaeyoung Heo, Daniel Dumett Torres, Prashant K. Jain

Research output: Contribution to journal › Article › peer-review

Abstract

Cu ₂ Se is an earth-abundant ionic conductor with potential applications in solid electrolytes and thermoelectric devices.The ion transport characteristics of this solid are closely linked to the structural arrangement of the Cu ⁺ . While the peculiar structure of bulk Cu _2-x Se has been extensively studied, high-resolution electron microscopy (HRTEM) investigation of Cu _2-x Se nanocrystals (NC) reveals a Cu ⁺ superlattice with an unusually longrange periodicity that is not known in the bulk solid. Density functional theory (DFT) indicates that this unconventional cation arrangement is metastable but may become favored in the presence of a Cu-deficient composition or a nanoscale morphology.

Original language	English (US)
Pages (from-to)	68-72
Number of pages	5
Journal	Chemistry of Materials
Volume	31
Issue number	1
DOIs	https://doi.org/10.1021/acs.chemmater.8b04053
State	Published - Jan 8 2019

ASJC Scopus subject areas

Chemistry(all)
Chemical Engineering(all)
Materials Chemistry

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10.1021/acs.chemmater.8b04053

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title = "Unconventional Long-Range Cation Ordering in Copper Selenide Nanocrystals",

abstract = " Cu 2 Se is an earth-abundant ionic conductor with potential applications in solid electrolytes and thermoelectric devices.The ion transport characteristics of this solid are closely linked to the structural arrangement of the Cu + . While the peculiar structure of bulk Cu 2-x Se has been extensively studied, high-resolution electron microscopy (HRTEM) investigation of Cu 2-x Se nanocrystals (NC) reveals a Cu + superlattice with an unusually longrange periodicity that is not known in the bulk solid. Density functional theory (DFT) indicates that this unconventional cation arrangement is metastable but may become favored in the presence of a Cu-deficient composition or a nanoscale morphology. ",

author = "Jaeyoung Heo and {Dumett Torres}, Daniel and Jain, {Prashant K.}",

note = "Funding Information: Funding to support this work was provided by the Energy & Biosciences Institute through the EBI-Shell program. This work was carried out in part at the Frederick Seitz Materials Research Lab. Calculations used the Extreme Science and Engineering Discovery Environment (XSEDE) research allocation.31 Sudhakar Pamidighantam is acknowledged for his help, and SEAGrid is acknowledged for computational resources and services.32,33 We are thankful to reviewers for suggesting that Cu deficiencies may play a central role.",

year = "2019",

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doi = "10.1021/acs.chemmater.8b04053",

language = "English (US)",

volume = "31",

pages = "68--72",

journal = "Chemistry of Materials",

issn = "0897-4756",

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T1 - Unconventional Long-Range Cation Ordering in Copper Selenide Nanocrystals

AU - Heo, Jaeyoung

AU - Dumett Torres, Daniel

AU - Jain, Prashant K.

N1 - Funding Information: Funding to support this work was provided by the Energy & Biosciences Institute through the EBI-Shell program. This work was carried out in part at the Frederick Seitz Materials Research Lab. Calculations used the Extreme Science and Engineering Discovery Environment (XSEDE) research allocation.31 Sudhakar Pamidighantam is acknowledged for his help, and SEAGrid is acknowledged for computational resources and services.32,33 We are thankful to reviewers for suggesting that Cu deficiencies may play a central role.

PY - 2019/1/8

Y1 - 2019/1/8

N2 - Cu 2 Se is an earth-abundant ionic conductor with potential applications in solid electrolytes and thermoelectric devices.The ion transport characteristics of this solid are closely linked to the structural arrangement of the Cu + . While the peculiar structure of bulk Cu 2-x Se has been extensively studied, high-resolution electron microscopy (HRTEM) investigation of Cu 2-x Se nanocrystals (NC) reveals a Cu + superlattice with an unusually longrange periodicity that is not known in the bulk solid. Density functional theory (DFT) indicates that this unconventional cation arrangement is metastable but may become favored in the presence of a Cu-deficient composition or a nanoscale morphology.

AB - Cu 2 Se is an earth-abundant ionic conductor with potential applications in solid electrolytes and thermoelectric devices.The ion transport characteristics of this solid are closely linked to the structural arrangement of the Cu + . While the peculiar structure of bulk Cu 2-x Se has been extensively studied, high-resolution electron microscopy (HRTEM) investigation of Cu 2-x Se nanocrystals (NC) reveals a Cu + superlattice with an unusually longrange periodicity that is not known in the bulk solid. Density functional theory (DFT) indicates that this unconventional cation arrangement is metastable but may become favored in the presence of a Cu-deficient composition or a nanoscale morphology.

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Unconventional Long-Range Cation Ordering in Copper Selenide Nanocrystals

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