skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Lattice Dynamics of Sb2Se3 from Inelastic Neutron and X-Ray Scattering

Abstract

The lattice dynamics of orthorhombic Sb2Se3 is studied by a combination of inelastic neutron and 121Sb nuclear inelastic scattering giving access to the total and Sb partial density of phonon states (DPS). The Se partial DPS is determined from the difference between the total and Sb partial DPS. The total DPS is determined at 39, 150, and 300 K, and an analysis of the temperature-induced mode shifts in combination with low-temperature powder diffraction data is provided. Using an earlier reported theoretical approach, the corresponding total and partial DPS of Sb2Se3 are calculated by first-principles calculations. Herein, a detailed analysis of the Grüneisen parameter, element-specific and bulk Debye temperatures, and the mean force constants as derived from the experimental data and discrete Fourier transform calculations is provided. In general, the calculations underestimate the strength of the covalent Sb-Se bonds.

Authors:
ORCiD logo [1];  [2];  [3];  [3];  [3];  [1];  [4];  [4];  [1];  [4];  [2];  [1]
+ Show Author Affiliations
  1. Peter Grünberg Inst. (Germany)
  2. Hoffmann Inst. of Advanced Materials (China); RWTH Aachen Univ. (Germany)
  3. Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1633154
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Physica Status Solidi B. Basic Solid State Physics
Additional Journal Information:
Journal Volume: 257; Journal Issue: 6; Journal ID: ISSN 0370-1972
Publisher:
Wiley-Blackwell
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; antimony selenide (Sb2Se3); density of phonon states; inelastic neutron scattering; lattice dynamics; nuclear inelastic scattering

Citation Formats

Herrmann, Markus G., Stoffel, Ralf P., Sergueev, Ilya, Wille, Hans-Christian, Leupold, Olaf, Ait Haddouch, Mohammed, Sala, Gabriele, Abernathy, Doug L., Voigt, Jörg, Hermann, Raphaël P., Dronskowski, Richard, and Friese, Karen. Lattice Dynamics of Sb2Se3 from Inelastic Neutron and X-Ray Scattering. United States: N. p., 2020. Web. https://doi.org/10.1002/pssb.202000063.
Copy to clipboard
Herrmann, Markus G., Stoffel, Ralf P., Sergueev, Ilya, Wille, Hans-Christian, Leupold, Olaf, Ait Haddouch, Mohammed, Sala, Gabriele, Abernathy, Doug L., Voigt, Jörg, Hermann, Raphaël P., Dronskowski, Richard, & Friese, Karen. Lattice Dynamics of Sb2Se3 from Inelastic Neutron and X-Ray Scattering. United States. https://doi.org/10.1002/pssb.202000063
Copy to clipboard
Herrmann, Markus G., Stoffel, Ralf P., Sergueev, Ilya, Wille, Hans-Christian, Leupold, Olaf, Ait Haddouch, Mohammed, Sala, Gabriele, Abernathy, Doug L., Voigt, Jörg, Hermann, Raphaël P., Dronskowski, Richard, and Friese, Karen. Mon . "Lattice Dynamics of Sb2Se3 from Inelastic Neutron and X-Ray Scattering". United States. https://doi.org/10.1002/pssb.202000063. https://www.osti.gov/servlets/purl/1633154.
Copy to clipboard
@article{osti_1633154,
title = {Lattice Dynamics of Sb2Se3 from Inelastic Neutron and X-Ray Scattering},
author = {Herrmann, Markus G. and Stoffel, Ralf P. and Sergueev, Ilya and Wille, Hans-Christian and Leupold, Olaf and Ait Haddouch, Mohammed and Sala, Gabriele and Abernathy, Doug L. and Voigt, Jörg and Hermann, Raphaël P. and Dronskowski, Richard and Friese, Karen},
abstractNote = {The lattice dynamics of orthorhombic Sb2Se3 is studied by a combination of inelastic neutron and 121Sb nuclear inelastic scattering giving access to the total and Sb partial density of phonon states (DPS). The Se partial DPS is determined from the difference between the total and Sb partial DPS. The total DPS is determined at 39, 150, and 300 K, and an analysis of the temperature-induced mode shifts in combination with low-temperature powder diffraction data is provided. Using an earlier reported theoretical approach, the corresponding total and partial DPS of Sb2Se3 are calculated by first-principles calculations. Herein, a detailed analysis of the Grüneisen parameter, element-specific and bulk Debye temperatures, and the mean force constants as derived from the experimental data and discrete Fourier transform calculations is provided. In general, the calculations underestimate the strength of the covalent Sb-Se bonds.},
doi = {10.1002/pssb.202000063},
journal = {Physica Status Solidi B. Basic Solid State Physics},
number = 6,
volume = 257,
place = {United States},
year = {2020},
month = {4}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1002/pssb.202000063
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal

Figures / Tables:

Figure 1 Figure 1: Projection of the Sb2Se3 structure on the ac plane. The different Wyckoff positions are labeled.
All figures and tables (8 total)
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Milli-electronvolt monochromatization of hard X-rays with a sapphire backscattering monochromator
journal, July 2011

  • Sergueev, I.; Wille, H. -C.; Hermann, R. P.
  • Journal of Synchrotron Radiation, Vol. 18, Issue 5
  • DOI: 10.1107/S090904951102485X

Design and operation of the wide angular-range chopper spectrometer ARCS at the Spallation Neutron Source
journal, January 2012

  • Abernathy, D. L.; Stone, M. B.; Loguillo, M. J.
  • Review of Scientific Instruments, Vol. 83, Issue 1
  • DOI: 10.1063/1.3680104

DAVE: A Comprehensive Software Suite for the Reduction, Visualization, and Analysis of Low Energy Neutron Spectroscopic Data
journal, November 2009

  • Azuah, Richard Tumanjong; Kneller, Larry R.; Qiu, Yiming
  • Journal of Research of the National Institute of Standards and Technology, Vol. 114, Issue 6
  • DOI: 10.6028/jres.114.025

The low-temperature heat capacity of the Sb 2 Te 3− x Se x solid solution from experiment and theory
journal, September 2018

  • Herrmann, M. G.; Stoffel, R. P.; Dronskowski, R.
  • Journal of Physics: Condensed Matter, Vol. 30, Issue 40
  • DOI: 10.1088/1361-648X/aade0e

Projector augmented-wave method
journal, December 1994

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

A density-functional study on the electronic and vibrational properties of layered antimony telluride
journal, February 2015

  • P. Stoffel, Ralf; L. Deringer, Volker; E. Simon, Ronnie
  • Journal of Physics: Condensed Matter, Vol. 27, Issue 8
  • DOI: 10.1088/0953-8984/27/8/085402

Neutron scattering lengths and cross sections
journal, January 1992

Ab initio lattice dynamics and thermochemistry of layered bismuth telluride (Bi 2 Te 3 )
journal, February 2016

  • Zurhelle, Alexander F.; Deringer, Volker L.; Stoffel, Ralf P.
  • Journal of Physics: Condensed Matter, Vol. 28, Issue 11
  • DOI: 10.1088/0953-8984/28/11/115401

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981

Improving the performance of Sb 2 Se 3 thin film solar cells over 4% by controlled addition of oxygen during film deposition : Improving the performance of Sb
journal, May 2015

  • Liu, Xinsheng; Chen, Chao; Wang, Liang
  • Progress in Photovoltaics: Research and Applications, Vol. 23, Issue 12
  • DOI: 10.1002/pip.2627

First principles phonon calculations in materials science
journal, November 2015

Complicated and Unconventional Defect Properties of the Quasi-One-Dimensional Photovoltaic Semiconductor Sb 2 Se 3
journal, April 2019

  • Huang, Menglin; Xu, Peng; Han, Dan
  • ACS Applied Materials & Interfaces, Vol. 11, Issue 17
  • DOI: 10.1021/acsami.9b01220

The sapphire backscattering monochromator at the Dynamics beamline P01 of PETRA III
journal, February 2016

Vibrational properties and bonding nature of Sb 2 Se 3 and their implications for chalcogenide materials
journal, January 2015

  • Deringer, Volker L.; Stoffel, Ralf P.; Wuttig, Matthias
  • Chemical Science, Vol. 6, Issue 9
  • DOI: 10.1039/C5SC00825E

First-principles study of the lattice dynamics of Sb 2 S 3
journal, January 2014

  • Liu, Yun; Eddie Chua, Kun Ting; Sum, Tze Chien
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 1
  • DOI: 10.1039/C3CP53879F

Some properties of Sb2Te3−xSex for nonvolatile memory based on phase transition
journal, June 1991

  • Gosain, D. P.; Shimizu, T.; Ohmura, M.
  • Journal of Materials Science, Vol. 26, Issue 12
  • DOI: 10.1007/BF01124673

Potential of Sb2Se3 films for photo-thermal phase change optical storage
journal, November 1998

    [ × clear filter / sort ]

    Works referencing / citing this record:

    Lattice Dynamics of Sb2Se3 from Inelastic Neutron and X-Ray Scattering
    text, January 2020

      [ × clear filter / sort ]

      Figures / Tables found in this record:

      Figure 1 (p. 2)figure
      Figure 2 (p. 2)figure
      Figure 3 (p. 3)figure
      Figure 4 (p. 3)figure
      Table 1 (p. 4)table
      Table 2 (p. 4)table
      Figure 5 (p. 5)figure
      Table 3 (p. 5)table
        [ × clear filter / sort ]
        Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

        Similar Records in DOE PAGES and OSTI.GOV collections: