The structures of interstitial hydrogen centers in VO2 in the dilute limit from their vibrational properties and theory

Yin, W.; Qin, Ying; Fowler, W. B.; Stavola, M.; Boatner, Lynn A.

doi:10.1088/0953-8984/28/39/395401

Title: The structures of interstitial hydrogen centers in VO₂ in the dilute limit from their vibrational properties and theory

Abstract

The introduction of a large concentration of H into VO₂ is known to suppress the insulating phase of the metal-insulator transition that occurs upon cooling below 340 K. We have used infrared spectroscopy and complementary theory to study the properties of interstitial H and D in VO₂ in the dilute limit to determine the vibrational frequencies, thermal stabilities, and equilibrium positions of isolated interstitial H and D centers. The vibrational lines of several OH and OD centers were observed to have thermal stabilities similar to that of the hydrogen that suppresses the insulating phase. Theory associates two of the four possible OH configurations for Hi in the insulating VO₂ monoclinic phase with OH lines seen by experiment. Furthermore, theory predicts the energies and vibrational frequencies for configurations with Hi trapped near a substitutional impurity and suggests such defects as candidates for additional OH centers that have been observed.

Authors:

Yin, W. ^[1]; Qin, Ying ^[1]; Fowler, W. B. ^[1]; Stavola, M. ^[1]; Boatner, Lynn A. ^[2]

Lehigh Univ., Bethlehem, PA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Thu Jul 28 00:00:00 EDT 2016

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1286942

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physics. Condensed Matter

Additional Journal Information:: Journal Volume: 28; Journal Issue: 39; Journal ID: ISSN 0953-8984

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Yin, W., Qin, Ying, Fowler, W. B., Stavola, M., and Boatner, Lynn A. The structures of interstitial hydrogen centers in VO2 in the dilute limit from their vibrational properties and theory.  United States: N. p., 2016. 
Web.  doi:10.1088/0953-8984/28/39/395401.

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                    Yin, W., Qin, Ying, Fowler, W. B., Stavola, M., & Boatner, Lynn A. The structures of interstitial hydrogen centers in VO2 in the dilute limit from their vibrational properties and theory.  United States.  https://doi.org/10.1088/0953-8984/28/39/395401

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                    Yin, W., Qin, Ying, Fowler, W. B., Stavola, M., and Boatner, Lynn A. Thu .  
"The structures of interstitial hydrogen centers in VO2 in the dilute limit from their vibrational properties and theory".  United States.  https://doi.org/10.1088/0953-8984/28/39/395401.  https://www.osti.gov/servlets/purl/1286942.

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@article{osti_1286942,

  title        = {The structures of interstitial hydrogen centers in VO2 in the dilute limit from their vibrational properties and theory},

  author       = {Yin, W. and Qin, Ying and Fowler, W. B. and Stavola, M. and Boatner, Lynn A.},

  abstractNote = {The introduction of a large concentration of H into VO2 is known to suppress the insulating phase of the metal-insulator transition that occurs upon cooling below 340 K. We have used infrared spectroscopy and complementary theory to study the properties of interstitial H and D in VO2 in the dilute limit to determine the vibrational frequencies, thermal stabilities, and equilibrium positions of isolated interstitial H and D centers. The vibrational lines of several OH and OD centers were observed to have thermal stabilities similar to that of the hydrogen that suppresses the insulating phase. Theory associates two of the four possible OH configurations for Hi in the insulating VO2 monoclinic phase with OH lines seen by experiment. Furthermore, theory predicts the energies and vibrational frequencies for configurations with Hi trapped near a substitutional impurity and suggests such defects as candidates for additional OH centers that have been observed.},

  doi          = {10.1088/0953-8984/28/39/395401},

  journal      = {Journal of Physics. Condensed Matter},

  number       = 39,

  volume       = 28,

  place        = {United States},

  year         = {Thu Jul 28 00:00:00 EDT 2016},

  month        = {Thu Jul 28 00:00:00 EDT 2016}

}

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Title: The structures of interstitial hydrogen centers in VO2 in the dilute limit from their vibrational properties and theory

Abstract

Citation Formats

Oxides Which Show a Metal-to-Insulator Transition at the Neel Temperature journal, July 1959

Measurement of a solid-state triple point at the metal–insulator transition in VO2 journal, August 2013

Metal-insulator transition in vanadium dioxide journal, June 1975

Metallization of vanadium dioxide driven by large phonon entropy journal, November 2014

Collective bulk carrier delocalization driven by electrostatic surface charge accumulation journal, July 2012

Nanothermochromics: Calculations for VO2 nanoparticles in dielectric hosts show much improved luminous transmittance and solar energy transmittance modulation journal, September 2010

Synchronized charge oscillations in correlated electron systems journal, May 2014

Growth and electrical properties of vanadium dioxide single crystals containing selected impurity ions journal, February 1969

Structural Aspects of the Metal-Insulator Transitions in Cr-Doped V O 2 journal, April 1972

Relationship between Transition Temperature and x in V1- xW xO2 Films Deposited by Dual-Target Magnetron Sputtering journal, May 1995

Boron-tuning transition temperature of vanadium dioxide from rutile to monoclinic phase journal, November 2014

Synthesis, characterization, and inelastic neutron scattering study of hydrogen insertion compounds of VO2(rutile) journal, August 1991

Hydrogen-Incorporation Stabilization of Metallic VO 2 (R) Phase to Room Temperature, Displaying Promising Low-Temperature Thermoelectric Effect journal, September 2011

Hydrogen stabilization of metallic vanadium dioxide in single-crystal nanobeams journal, May 2012

Hydrogen-Induced Morphotropic Phase Transformation of Single-Crystalline Vanadium Dioxide Nanobeams journal, March 2013

In Situ Diffraction Study of Catalytic Hydrogenation of VO 2 : Stable Phases and Origins of Metallicity journal, May 2014

Hydrogen Diffusion and Stabilization in Single-Crystal VO 2 Micro/Nanobeams by Direct Atomic Hydrogenation journal, August 2014

Hydrogen dynamics and metallic phase stabilization in VO 2 journal, March 2014

Hydrogen in oxide semiconductors journal, May 2012

Hydrogen as a Cause of Doping in Zinc Oxide journal, July 2000

Hydrogen local modes and shallow donors in ZnO journal, November 2005

Identification of two hydrogen donors in ZnO journal, April 2009

Sources of Electrical Conductivity in SnO 2 journal, July 2008

Hydrogen donors in SnO 2 studied by infrared spectroscopy and first-principles calculations journal, November 2010

Hydrogen impurities and shallow donors in SnO 2 studied by infrared spectroscopy journal, July 2011

Shallow donor state of hydrogen in In 2 O 3 and SnO 2 : Implications for conductivity in transparent conducting oxides journal, August 2009

Hydrogen-doped In2O3 as High-mobility Transparent Conductive Oxide July 2007

Hydrogen doping in indium oxide: An ab initio study journal, November 2009

Hydrogen centers and the conductivity of I n 2 O 3 single crystals journal, February 2015

A New Growing Method for VO 2 Single Crystals journal, September 1964

Vibrational Absorption Associated with Hydrogen book, October 2011

Brownian motion and vibrational phase relaxation at surfaces: CO on Ni(111) journal, September 1985

Density‐functional thermochemistry. III. The role of exact exchange journal, April 1993

Small polaron characteristics of an OD center in TiO 2 studied by infrared spectroscopy journal, October 2012

Special points for Brillouin-zone integrations journal, June 1976

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions journal, January 1980

Ab initio Hartree-Fock calculations of CaO, VO, MnO and NiO journal, October 1993

Hartree-Fock study of phase changes in ZnO at high pressure journal, September 1993

Contrasting the experimental properties of hydrogen in SnO 2 , In 2 O 3 , and TiO 2 journal, January 2014

Les spectres RPE des ions V4+ dans les monocristaux VO2 journal, June 1974

Electron-nuclear double resonance study of ions in crystals journal, November 2009

Title: The structures of interstitial hydrogen centers in VO₂ in the dilute limit from their vibrational properties and theory

Oxides Which Show a Metal-to-Insulator Transition at the Neel Temperature
journal, July 1959

Measurement of a solid-state triple point at the metal–insulator transition in VO2
journal, August 2013

Metal-insulator transition in vanadium dioxide
journal, June 1975

Metallization of vanadium dioxide driven by large phonon entropy
journal, November 2014

Collective bulk carrier delocalization driven by electrostatic surface charge accumulation
journal, July 2012

Nanothermochromics: Calculations for VO2 nanoparticles in dielectric hosts show much improved luminous transmittance and solar energy transmittance modulation
journal, September 2010

Synchronized charge oscillations in correlated electron systems
journal, May 2014

Growth and electrical properties of vanadium dioxide single crystals containing selected impurity ions
journal, February 1969

Structural Aspects of the Metal-Insulator Transitions in Cr-Doped V $O_{2}$
journal, April 1972

Relationship between Transition Temperature and x in V1- xW xO2 Films Deposited by Dual-Target Magnetron Sputtering
journal, May 1995

Boron-tuning transition temperature of vanadium dioxide from rutile to monoclinic phase
journal, November 2014

Synthesis, characterization, and inelastic neutron scattering study of hydrogen insertion compounds of VO2(rutile)
journal, August 1991

Hydrogen-Incorporation Stabilization of Metallic VO ₂ (R) Phase to Room Temperature, Displaying Promising Low-Temperature Thermoelectric Effect
journal, September 2011

Hydrogen stabilization of metallic vanadium dioxide in single-crystal nanobeams
journal, May 2012

Hydrogen-Induced Morphotropic Phase Transformation of Single-Crystalline Vanadium Dioxide Nanobeams
journal, March 2013

In Situ Diffraction Study of Catalytic Hydrogenation of VO ₂ : Stable Phases and Origins of Metallicity
journal, May 2014

Hydrogen Diffusion and Stabilization in Single-Crystal VO ₂ Micro/Nanobeams by Direct Atomic Hydrogenation
journal, August 2014

Hydrogen dynamics and metallic phase stabilization in VO ₂
journal, March 2014

Hydrogen in oxide semiconductors
journal, May 2012

Hydrogen as a Cause of Doping in Zinc Oxide
journal, July 2000

Hydrogen local modes and shallow donors in ZnO
journal, November 2005

Identification of two hydrogen donors in ZnO
journal, April 2009

Sources of Electrical Conductivity in ${SnO}_{2}$
journal, July 2008

Hydrogen donors in ${SnO}_{2}$ studied by infrared spectroscopy and first-principles calculations
journal, November 2010

Hydrogen impurities and shallow donors in SnO $_{2}$ studied by infrared spectroscopy
journal, July 2011

Shallow donor state of hydrogen in ${In}_{2} O_{3}$ and ${SnO}_{2}$ : Implications for conductivity in transparent conducting oxides
journal, August 2009

Hydrogen-doped In₂O₃ as High-mobility Transparent Conductive Oxide
July 2007

Hydrogen doping in indium oxide: An ab initio study
journal, November 2009

Hydrogen centers and the conductivity of $I n_{2} O_{3}$ single crystals
journal, February 2015

A New Growing Method for VO ₂ Single Crystals
journal, September 1964

Vibrational Absorption Associated with Hydrogen
book, October 2011

Brownian motion and vibrational phase relaxation at surfaces: CO on Ni(111)
journal, September 1985

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

Small polaron characteristics of an OD center in TiO $_{2}$ studied by infrared spectroscopy
journal, October 2012

Special points for Brillouin-zone integrations
journal, June 1976

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
journal, January 1980

Ab initio Hartree-Fock calculations of CaO, VO, MnO and NiO
journal, October 1993

Hartree-Fock study of phase changes in ZnO at high pressure
journal, September 1993

Contrasting the experimental properties of hydrogen in SnO ₂ , In ₂ O ₃ , and TiO ₂
journal, January 2014

Les spectres RPE des ions V4+ dans les monocristaux VO2
journal, June 1974

Electron-nuclear double resonance study of ions in crystals
journal, November 2009