Origin and structure of polar domains in doped molecular crystals

E. Meirzadeh, I. Azuri, Y. Qi, D. Ehre, A. M. Rappe, M. Lahav, L. Kronik, Igor Lubomirsky

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Doping is a primary tool for the modification of the properties of materials. Occlusion of guest molecules in crystals generally reduces their symmetry by the creation of polar domains, which engender polarization and pyroelectricity in the doped crystals. Here we describe a molecular-level determination of the structure of such polar domains, as created by low dopant concentrations (<0.5%). The approach comprises crystal engineering and pyroelectric measurements, together with dispersion-corrected density functional theory and classical molecular dynamics calculations of the doped crystals, using neutron diffraction data of the host at different temperatures. This approach is illustrated using centrosymmetric α-glycine crystals doped with minute amounts of different L-amino acids. The experimentally determined pyroelectric coefficients are explained by the structure and polarization calculations, thus providing strong support for the local and global understanding of how different dopants influence the properties of molecular crystals.

Original languageEnglish
Article number13351
JournalNature Communications
Volume7
DOIs
Publication statusPublished - Nov 8 2016

Fingerprint

Neutron Diffraction
Molecular crystals
Molecular Dynamics Simulation
doped crystals
Glycine
Amino Acids
Crystals
Temperature
Doping (additives)
pyroelectricity
crystals
Pyroelectricity
occlusion
Crystal engineering
polarization
Polarization
glycine
amino acids
neutron diffraction
low concentrations

ASJC Scopus subject areas

  • Chemistry(all)
  • Biochemistry, Genetics and Molecular Biology(all)
  • Physics and Astronomy(all)

Cite this

Origin and structure of polar domains in doped molecular crystals. / Meirzadeh, E.; Azuri, I.; Qi, Y.; Ehre, D.; Rappe, A. M.; Lahav, M.; Kronik, L.; Lubomirsky, Igor.

In: Nature Communications, Vol. 7, 13351, 08.11.2016.

Research output: Contribution to journalArticle

Meirzadeh, E, Azuri, I, Qi, Y, Ehre, D, Rappe, AM, Lahav, M, Kronik, L & Lubomirsky, I 2016, 'Origin and structure of polar domains in doped molecular crystals', Nature Communications, vol. 7, 13351. https://doi.org/10.1038/ncomms13351
Meirzadeh E, Azuri I, Qi Y, Ehre D, Rappe AM, Lahav M et al. Origin and structure of polar domains in doped molecular crystals. Nature Communications. 2016 Nov 8;7. 13351. https://doi.org/10.1038/ncomms13351
Meirzadeh, E. ; Azuri, I. ; Qi, Y. ; Ehre, D. ; Rappe, A. M. ; Lahav, M. ; Kronik, L. ; Lubomirsky, Igor. / Origin and structure of polar domains in doped molecular crystals. In: Nature Communications. 2016 ; Vol. 7.
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