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

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

doi:10.1002/pssb.202000063

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:

^[1]; Stoffel, Ralf P. ^[2]; Sergueev, Ilya ^[3]; Wille, Hans-Christian ^[3]; Leupold, Olaf ^[3]; Ait Haddouch, Mohammed ^[1]; Sala, Gabriele ^[4]; Abernathy, Doug L. ^[4]; Voigt, Jörg ^[1]; Hermann, Raphaël P. ^[4]; Dronskowski, Richard ^[2]; Friese, Karen ^[1]

Peter Grünberg Inst. (Germany)
Hoffmann Inst. of Advanced Materials (China); RWTH Aachen Univ. (Germany)
Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: 2020-04-20

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.  doi:10.1002/pssb.202000063.

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                    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

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                    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.

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@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}

}

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Figures / Tables:

Figure 1: Projection of the Sb₂Se₃ structure on the ac plane. The different Wyckoff positions are labeled.

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Similar Records

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

Abstract

Citation Formats

Figures / Tables:

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

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

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal, February 2020

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

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

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

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

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

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

High-resolution X-ray luminescence extension imaging journal, February 2021

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

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

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

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

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

First principles phonon calculations in materials science preprint, January 2015

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

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

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

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020

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

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

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

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

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

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

High-resolution X-ray luminescence extension imaging
journal, February 2021

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

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

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

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

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

First principles phonon calculations in materials science
preprint, January 2015