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Title: Interlaced crystals having a perfect Bravais lattice and complex chemical order revealed by real-space crystallography

Abstract

The search for optimal thermoelectric materials aims for structures in which the crystalline order is disrupted to lower the thermal conductivity without degradation of the electron conductivity. Here we report the synthesis and characterization of ternary nanoparticles (two cations and one anion) that exhibit a new form of crystal-line order: an uninterrupted, perfect, global Bravais lattice, in which the two cations exhibit a wide array of distinct ordering patterns within the cation sublattice, form-ing interlaced domains and phases. Partitioning into domains and phases is not unique; the corresponding boundaries have no structural defects or strain and entail no energy cost. We call this form of crystalline order “interlaced crystals” and present the example of hexagonal-CuInS 2. Interlacing is possible in multi-cation tetrahedral-ly-bonded compound with an average of two electrons per bond. Interlacing has min-imal effect on electronic properties, but should strongly reduce phonon transport, making interlaced crystals attractive for thermoelectric applications.

Authors:
 [1];  [1];  [2];  [2];  [2];  [1];  [2];  [2]
  1. Vanderbilt Univ., Nashville, TN (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
Sponsoring Org.:
USDOE
OSTI Identifier:
1185381
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 5; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Shen, Xiao, Hernandez-Pagan, Emil, Zhou, Wu, Puzyrev, Yevgeniy S., Idrobo Tapia, Juan Carlos, Macdonald, Janet, Pennycook, Stephen J., and Pantelides, Sokrates T. Interlaced crystals having a perfect Bravais lattice and complex chemical order revealed by real-space crystallography. United States: N. p., 2014. Web. doi:10.1038/ncomms6431.
Shen, Xiao, Hernandez-Pagan, Emil, Zhou, Wu, Puzyrev, Yevgeniy S., Idrobo Tapia, Juan Carlos, Macdonald, Janet, Pennycook, Stephen J., & Pantelides, Sokrates T. Interlaced crystals having a perfect Bravais lattice and complex chemical order revealed by real-space crystallography. United States. doi:10.1038/ncomms6431.
Shen, Xiao, Hernandez-Pagan, Emil, Zhou, Wu, Puzyrev, Yevgeniy S., Idrobo Tapia, Juan Carlos, Macdonald, Janet, Pennycook, Stephen J., and Pantelides, Sokrates T. Fri . "Interlaced crystals having a perfect Bravais lattice and complex chemical order revealed by real-space crystallography". United States. doi:10.1038/ncomms6431. https://www.osti.gov/servlets/purl/1185381.
@article{osti_1185381,
title = {Interlaced crystals having a perfect Bravais lattice and complex chemical order revealed by real-space crystallography},
author = {Shen, Xiao and Hernandez-Pagan, Emil and Zhou, Wu and Puzyrev, Yevgeniy S. and Idrobo Tapia, Juan Carlos and Macdonald, Janet and Pennycook, Stephen J. and Pantelides, Sokrates T.},
abstractNote = {The search for optimal thermoelectric materials aims for structures in which the crystalline order is disrupted to lower the thermal conductivity without degradation of the electron conductivity. Here we report the synthesis and characterization of ternary nanoparticles (two cations and one anion) that exhibit a new form of crystal-line order: an uninterrupted, perfect, global Bravais lattice, in which the two cations exhibit a wide array of distinct ordering patterns within the cation sublattice, form-ing interlaced domains and phases. Partitioning into domains and phases is not unique; the corresponding boundaries have no structural defects or strain and entail no energy cost. We call this form of crystalline order “interlaced crystals” and present the example of hexagonal-CuInS2. Interlacing is possible in multi-cation tetrahedral-ly-bonded compound with an average of two electrons per bond. Interlacing has min-imal effect on electronic properties, but should strongly reduce phonon transport, making interlaced crystals attractive for thermoelectric applications.},
doi = {10.1038/ncomms6431},
journal = {Nature Communications},
number = ,
volume = 5,
place = {United States},
year = {Fri Nov 14 00:00:00 EST 2014},
month = {Fri Nov 14 00:00:00 EST 2014}
}

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Cited by: 9 works
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Works referenced in this record:

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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