Measurement and modeling of short and medium range order in amorphous Ta2O5 thin films

Shyam, Badri; Stone, Kevin H.; Bassiri, Riccardo; Fejer, Martin M.; Toney, Michael F.; Mehta, Apurva

doi:10.1038/srep32170

Title: Measurement and modeling of short and medium range order in amorphous Ta₂O₅ thin films

Abstract

Here, amorphous films and coatings are rapidly growing in importance. Yet, there is a dearth of high-quality structural data on sub-micron films. Not understanding how these materials assemble at atomic scale limits fundamental insights needed to improve their performance. Here, we use grazing-incidence x-ray total scattering measurements to examine the atomic structure of the top 50–100 nm of Ta₂O₅ films; mirror coatings that show high promise to significantly improve the sensitivity of the next generation of gravitational-wave detectors. Our measurements show noticeable changes well into medium range, not only between crystalline and amorphous, but also between as-deposited, annealed and doped amorphous films. It is a further challenge to quickly translate the structural information into insights into mechanisms of packing and disorder. Here, we illustrate a modeling approach that allows translation of observed structural features to a physically intuitive packing of a primary structural unit based on a kinked Ta-O-Ta backbone. Our modeling illustrates how Ta-O-Ta units link to form longer 1D chains and even 2D ribbons, and how doping and annealing influences formation of 2D order. We also find that all the amorphousTa₂O₅ films studied in here are not just poorly crystalline but appear to lack true 3D order.

Authors:

Shyam, Badri ^[1]; Stone, Kevin H. ^[1]; Bassiri, Riccardo ^[2]; Fejer, Martin M. ^[2]; Toney, Michael F. ^[1]; Mehta, Apurva ^[1]

SLAC National Accelerator Lab., Menlo Park, CA (United States)
Stanford Univ., Stanford, CA (United States)

Publication Date:: Fri Aug 26 00:00:00 EDT 2016

Research Org.:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

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

OSTI Identifier:: 1326209

Grant/Contract Number:: AC02-76SF00515

Resource Type:: Journal Article: Accepted Manuscript

Journal Name:: Scientific Reports

Additional Journal Information:: Journal Volume: 6; Journal ID: ISSN 2045-2322

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; metamaterials; structural properties

Citation Formats


                    Shyam, Badri, Stone, Kevin H., Bassiri, Riccardo, Fejer, Martin M., Toney, Michael F., and Mehta, Apurva. Measurement and modeling of short and medium range order in amorphous Ta2O5 thin films.  United States: N. p., 2016. 
        Web.  doi:10.1038/srep32170.

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                    Shyam, Badri, Stone, Kevin H., Bassiri, Riccardo, Fejer, Martin M., Toney, Michael F., & Mehta, Apurva. Measurement and modeling of short and medium range order in amorphous Ta2O5 thin films.  United States.  https://doi.org/10.1038/srep32170

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                    Shyam, Badri, Stone, Kevin H., Bassiri, Riccardo, Fejer, Martin M., Toney, Michael F., and Mehta, Apurva. 2016.  
        "Measurement and modeling of short and medium range order in amorphous Ta2O5 thin films".  United States.  https://doi.org/10.1038/srep32170.  https://www.osti.gov/servlets/purl/1326209.

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@article{osti_1326209,

  title        = {Measurement and modeling of short and medium range order in amorphous Ta2O5 thin films},

  author       = {Shyam, Badri and Stone, Kevin H. and Bassiri, Riccardo and Fejer, Martin M. and Toney, Michael F. and Mehta, Apurva},

  abstractNote = {Here, amorphous films and coatings are rapidly growing in importance. Yet, there is a dearth of high-quality structural data on sub-micron films. Not understanding how these materials assemble at atomic scale limits fundamental insights needed to improve their performance. Here, we use grazing-incidence x-ray total scattering measurements to examine the atomic structure of the top 50–100 nm of Ta2O5 films; mirror coatings that show high promise to significantly improve the sensitivity of the next generation of gravitational-wave detectors. Our measurements show noticeable changes well into medium range, not only between crystalline and amorphous, but also between as-deposited, annealed and doped amorphous films. It is a further challenge to quickly translate the structural information into insights into mechanisms of packing and disorder. Here, we illustrate a modeling approach that allows translation of observed structural features to a physically intuitive packing of a primary structural unit based on a kinked Ta-O-Ta backbone. Our modeling illustrates how Ta-O-Ta units link to form longer 1D chains and even 2D ribbons, and how doping and annealing influences formation of 2D order. We also find that all the amorphousTa2O5 films studied in here are not just poorly crystalline but appear to lack true 3D order.},

  doi          = {10.1038/srep32170},

  url          = {https://www.osti.gov/biblio/1326209},
  journal      = {Scientific Reports},

  issn         = {2045-2322},

  number       = ,

  volume       = 6,

  place        = {United States},

  year         = {Fri Aug 26 00:00:00 EDT 2016},

  month        = {Fri Aug 26 00:00:00 EDT 2016}

}

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Brownian thermal noise as a result of mechanical loss in optical coatings will become the dominant source of noise at the most sensitive frequencies of ground-based gravitational-wave detectors. Experiments found, however, that a candidate material, amorphous Ta₂O₅, is unable to form an ultrastable glass and, consequently, to yield a film with significantly reduced mechanical loss through elevated-temperature deposition alone. X-ray scattering PDF measurements are carried out on films deposited and subsequently annealed at various temperatures. Inverse atomic modeling is used to analyze the short and medium range features in the atomic structure of these films. Furthermore, in silico deposition simulationsmore »« less
https://doi.org/10.1063/5.0170100

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Order within disorder: The atomic structure of ion-beam sputtered amorphous tantala (a-Ta{sub 2}O{sub 5})

Journal Article Bassiri, Riccardo; Liou, Franklin; Lin, Angie; ... - APL materials

Amorphous tantala (a-Ta{sub 2}O{sub 5}) is a technologically important material often used in high-performance coatings. Understanding this material at the atomic level provides a way to further improve performance. This work details extended X-ray absorption fine structure measurements of a-Ta{sub 2}O{sub 5} coatings, where high-quality experimental data and theoretical fits have allowed a detailed interpretation of the nearest-neighbor distributions. It was found that the tantalum atom is surrounded by four shells of atoms in sequence; oxygen, tantalum, oxygen, and tantalum. A discussion is also included on how these models can be interpreted within the context of published crystalline Ta{sub 2}O{submore »« less
https://doi.org/10.1063/1.4913586

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Title: Measurement and modeling of short and medium range order in amorphous Ta2O5 thin films

Abstract

Citation Formats

Pressure-Induced Amorphization in Single-Crystal Ta 2 O 5 Nanowires: A Kinetic Mechanism and Improved Electrical Conductivity journal, September 2013

Structure of Amorphous Tantalum Oxide and Titania-Doped Tantala: 17 O NMR Results for Sol–Gel and Ion-Beam-Sputtered Materials journal, August 2011

Past achievements and future challenges in the development of optically transparent electrodes journal, November 2012

Rapid structure determination of disordered materials: study of GeSe2 glass journal, January 2004

Investigation of the optical and electronic properties of Ge2Sb2Te5 phase change material in its amorphous, cubic, and hexagonal phases journal, May 2005

Quantitative Structure–Property Relationship Modeling of Electronic Properties of Graphene Using Atomic Radial Distribution Function Scores journal, December 2015

The Problem with Determining Atomic Structure at the Nanoscale journal, April 2007

Structure–Properties Correlation in Si Nanoparticles by Total Scattering and Computer Simulations journal, May 2013

An Investigation of Structures of Thermal and Anodic Tantalum Oxide Films journal, January 2005

Medium range structural order in amorphous tantala spatially resolved with changes to atomic structure by thermal annealing journal, April 2016

Structural determination of small amorphous volumes by electron diffraction journal, May 1988

Ion-beam sputtered amorphous silicon films for cryogenic precision measurement systems journal, September 2015

Atomic-Scale Structure of Nanosized Titania and Titanate: Particles, Wires, and Tubes journal, December 2007

Reverse Monte Carlo analysis of extended x-ray absorption fine structure spectra of monoclinic and amorphous zirconia journal, November 2000

A high energy X-ray diffraction study of sol–gel derived (Ta2O5) x (SiO2)1−x glasses (x = 0.05, 0.11 and 0.25)—elucidating the role of tantalum in silica journal, August 2007

Some properties of crystallized tantalum pentoxide thin films on silicon journal, May 1984

Neutron diffraction by germania, silica and radiation-damaged silica glasses journal, February 1969

Molecular-dynamics simulation of amorphous germanium journal, November 1986

Order within disorder: The atomic structure of ion-beam sputtered amorphous tantala (a-Ta 2 O 5 ) journal, March 2015

Oxygen Close-Packed Structure in Amorphous Indium Zinc Oxide Thin Films journal, September 2010

Dependence of optical properties on the thickness of amorphous Ge 30 Se 70 thin films journal, July 2014

Probing the atomic structure of amorphous Ta2O5 coatings journal, January 2011

Theoretical study of structural and electronic properties of β − Ta 2 O 5 and δ − Ta 2 O 5 journal, April 2004

Structure of a - GeSe 2 from x-ray scattering measurements journal, July 1988

Structure of Liquid SiO 2 : A Measurement by High-Energy X-Ray Diffraction journal, February 2007

The crystal structure of the high temperature form of Ta2O5 journal, May 1971

Thickness-dependent dc conductivity of lithium borate glasses journal, July 2007

Secondary structure and rigidity in model proteins journal, January 2013

RMC: Modeling Disordered Structures journal, August 1992

Structure and bonding in photodiffused amorphous Ag- GeSe 2 thin films journal, December 1988

Intrinsic mechanical properties of ultra-thin amorphous carbon layers journal, May 2007

Identifying the Local Structures Formed during Lithiation of the Conversion Material, Iron Fluoride, in a Li Ion Battery: A Solid-State NMR, X-ray Diffraction, and Pair Distribution Function Analysis Study journal, August 2009

Structure of (Ta2O5)x(SiO2)1 − x xerogels (x = 0.05, 0.11, 0.18, 0.25 and 1.0) from FTIR, 29Si and 17O MAS NMR and EXAFS journal, January 2000

Thin film metallic glasses: Unique properties and potential applications journal, June 2012

Properties of high κ gate dielectrics Gd2O3 and Y2O3 for Si journal, April 2001

Silicon drift detectors for high resolution room temperature X-ray spectroscopy journal, August 1996

First-principles studies of Ta 2 O 5 polymorphs journal, April 2011

Dual Lithium Insertion and Conversion Mechanisms in a Titanium-Based Mixed-Anion Nanocomposite journal, August 2011

Wear resistance of amorphous alloys and related materials journal, April 2002

Structural Characteristics and Eutaxy in the Photo-Deposited Amorphous Iron Oxide Oxygen Evolution Catalyst journal, April 2015

The Study of Nanovolumes of Amorphous Materials Using Electron Scattering journal, August 2007

A high energy X-ray diffraction study of sol–gel derived (Ta2O5) x (SiO2)1−x glasses (x = 0.05, 0.11 and 0.25)—elucidating the role of tantalum in silica journal, August 2007

Magnetic properties of sputter-deposited amorphous rare earth-transition metal thin films journal, January 1988

Structure determination of silica tantalum soda glasses by X-ray diffraction analysis journal, June 1995

Rapid structure determination of disordered materials: study of GeSe2 glass journal, January 2004

Quantitative Structure–Property Relationship Modeling of Electronic Properties of Graphene Using Atomic Radial Distribution Function Scores journal, December 2015

Oxygen Close-Packed Structure in Amorphous Indium Zinc Oxide Thin Films journal, September 2010

Dual Lithium Insertion and Conversion Mechanisms in a Titanium-Based Mixed-Anion Nanocomposite journal, August 2011

Identifying the Local Structures Formed during Lithiation of the Conversion Material, Iron Fluoride, in a Li Ion Battery: A Solid-State NMR, X-ray Diffraction, and Pair Distribution Function Analysis Study journal, August 2009

Structure of (Ta2O5)x(SiO2)1 − x xerogels (x = 0.05, 0.11, 0.18, 0.25 and 1.0) from FTIR, 29Si and 17O MAS NMR and EXAFS journal, January 2000

Secondary structure and rigidity in model proteins journal, January 2013

Reverse Monte Carlo analysis of extended x-ray absorption fine structure spectra of monoclinic and amorphous zirconia journal, November 2000

Neutron diffraction by germania, silica and radiation-damaged silica glasses journal, February 1969

PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals journal, July 2007

Investigating the medium range order in amorphous Ta 2 O 5 coatings journal, June 2014

Reduced Glass Transition Temperatures in Thin Polymer Films: Surface Effect or Artifact? journal, August 2012

Origin of the first sharp diffraction peak in the structure factor of covalent glasses journal, August 1991

Demonstration of thin film pair distribution function analysis (tfPDF) for the study of local structure in amorphous and crystalline thin films journal, July 2015

The Problem with Determining Atomic Structure at the Nanoscale journal, April 2007

Medium range structural order in amorphous tantala spatially resolved with changes to atomic structure by thermal annealing text, January 2015

Crystallization of bismuth iron garnet thin films using capacitively coupled oxygen plasmas journal, January 2020

Effect of elevated substrate temperature deposition on the mechanical losses in tantala thin film coatings journal, February 2018

Amorphous tantala and its relationship with the molten state journal, April 2018

Local atomic structure of thin and ultrathin films via rapid high-energy X-ray total scattering at grazing incidence journal, February 2019

Time-resolved grazing-incidence pair distribution functions during deposition by radio-frequency magnetron sputtering text, January 2019

Time-resolved grazing-incidence pair distribution functions during deposition by radio-frequency magnetron sputtering text, January 2019

Local atomic structure of thin and ultrathin films via rapid high-energy X-ray total scattering at grazing incidence text, January 2019

Time-resolved grazing-incidence pair distribution functions during deposition by radio-frequency magnetron sputtering journal, February 2019

Nanoscale Transition Metal Thin Films: Growth Characteristics and Scaling Law for Interlayer Formation journal, November 2019

Title: Measurement and modeling of short and medium range order in amorphous Ta₂O₅ thin films

Pressure-Induced Amorphization in Single-Crystal Ta ₂ O ₅ Nanowires: A Kinetic Mechanism and Improved Electrical Conductivity
journal, September 2013

Structure of Amorphous Tantalum Oxide and Titania-Doped Tantala: ¹⁷ O NMR Results for Sol–Gel and Ion-Beam-Sputtered Materials
journal, August 2011

Past achievements and future challenges in the development of optically transparent electrodes
journal, November 2012

Rapid structure determination of disordered materials: study of GeSe2 glass
journal, January 2004

Investigation of the optical and electronic properties of Ge2Sb2Te5 phase change material in its amorphous, cubic, and hexagonal phases
journal, May 2005

Quantitative Structure–Property Relationship Modeling of Electronic Properties of Graphene Using Atomic Radial Distribution Function Scores
journal, December 2015

The Problem with Determining Atomic Structure at the Nanoscale
journal, April 2007

Structure–Properties Correlation in Si Nanoparticles by Total Scattering and Computer Simulations
journal, May 2013

An Investigation of Structures of Thermal and Anodic Tantalum Oxide Films
journal, January 2005

Medium range structural order in amorphous tantala spatially resolved with changes to atomic structure by thermal annealing
journal, April 2016

Structural determination of small amorphous volumes by electron diffraction
journal, May 1988

Ion-beam sputtered amorphous silicon films for cryogenic precision measurement systems
journal, September 2015

Atomic-Scale Structure of Nanosized Titania and Titanate: Particles, Wires, and Tubes
journal, December 2007

Reverse Monte Carlo analysis of extended x-ray absorption fine structure spectra of monoclinic and amorphous zirconia
journal, November 2000

A high energy X-ray diffraction study of sol–gel derived (Ta2O5) x (SiO2)1−x glasses (x = 0.05, 0.11 and 0.25)—elucidating the role of tantalum in silica
journal, August 2007

Some properties of crystallized tantalum pentoxide thin films on silicon
journal, May 1984

Neutron diffraction by germania, silica and radiation-damaged silica glasses
journal, February 1969

Molecular-dynamics simulation of amorphous germanium
journal, November 1986

Order within disorder: The atomic structure of ion-beam sputtered amorphous tantala (a-Ta ₂ O ₅ )
journal, March 2015

Oxygen Close-Packed Structure in Amorphous Indium Zinc Oxide Thin Films
journal, September 2010

Dependence of optical properties on the thickness of amorphous Ge ₃₀ Se ₇₀ thin films
journal, July 2014

Probing the atomic structure of amorphous Ta2O5 coatings
journal, January 2011

Theoretical study of structural and electronic properties of $β - {Ta}_{2} O_{5}$ and $δ - {Ta}_{2} O_{5}$
journal, April 2004

Structure of a - ${GeSe}_{2}$ from x-ray scattering measurements
journal, July 1988

Structure of Liquid ${SiO}_{2}$ : A Measurement by High-Energy X-Ray Diffraction
journal, February 2007

The crystal structure of the high temperature form of Ta2O5
journal, May 1971

Thickness-dependent dc conductivity of lithium borate glasses
journal, July 2007

Secondary structure and rigidity in model proteins
journal, January 2013

RMC: Modeling Disordered Structures
journal, August 1992

Structure and bonding in photodiffused amorphous Ag- ${GeSe}_{2}$ thin films
journal, December 1988

Intrinsic mechanical properties of ultra-thin amorphous carbon layers
journal, May 2007

Identifying the Local Structures Formed during Lithiation of the Conversion Material, Iron Fluoride, in a Li Ion Battery: A Solid-State NMR, X-ray Diffraction, and Pair Distribution Function Analysis Study
journal, August 2009

Structure of (Ta2O5)x(SiO2)1 − x xerogels (x = 0.05, 0.11, 0.18, 0.25 and 1.0) from FTIR, 29Si and 17O MAS NMR and EXAFS
journal, January 2000

Thin film metallic glasses: Unique properties and potential applications
journal, June 2012

Properties of high κ gate dielectrics Gd2O3 and Y2O3 for Si
journal, April 2001

Silicon drift detectors for high resolution room temperature X-ray spectroscopy
journal, August 1996

First-principles studies of Ta $_{2}$ O $_{5}$ polymorphs
journal, April 2011

Dual Lithium Insertion and Conversion Mechanisms in a Titanium-Based Mixed-Anion Nanocomposite
journal, August 2011

Wear resistance of amorphous alloys and related materials
journal, April 2002

Structural Characteristics and Eutaxy in the Photo-Deposited Amorphous Iron Oxide Oxygen Evolution Catalyst
journal, April 2015

The Study of Nanovolumes of Amorphous Materials Using Electron Scattering
journal, August 2007

A high energy X-ray diffraction study of sol–gel derived (Ta2O5) x (SiO2)1−x glasses (x = 0.05, 0.11 and 0.25)—elucidating the role of tantalum in silica
journal, August 2007

Magnetic properties of sputter-deposited amorphous rare earth-transition metal thin films
journal, January 1988

Structure determination of silica tantalum soda glasses by X-ray diffraction analysis
journal, June 1995

Rapid structure determination of disordered materials: study of GeSe2 glass
journal, January 2004

Quantitative Structure–Property Relationship Modeling of Electronic Properties of Graphene Using Atomic Radial Distribution Function Scores
journal, December 2015

Oxygen Close-Packed Structure in Amorphous Indium Zinc Oxide Thin Films
journal, September 2010

Dual Lithium Insertion and Conversion Mechanisms in a Titanium-Based Mixed-Anion Nanocomposite
journal, August 2011

Identifying the Local Structures Formed during Lithiation of the Conversion Material, Iron Fluoride, in a Li Ion Battery: A Solid-State NMR, X-ray Diffraction, and Pair Distribution Function Analysis Study
journal, August 2009

Structure of (Ta2O5)x(SiO2)1 − x xerogels (x = 0.05, 0.11, 0.18, 0.25 and 1.0) from FTIR, 29Si and 17O MAS NMR and EXAFS
journal, January 2000

Secondary structure and rigidity in model proteins
journal, January 2013

Reverse Monte Carlo analysis of extended x-ray absorption fine structure spectra of monoclinic and amorphous zirconia
journal, November 2000

Neutron diffraction by germania, silica and radiation-damaged silica glasses
journal, February 1969

PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals
journal, July 2007

Investigating the medium range order in amorphous Ta ₂ O ₅ coatings
journal, June 2014

Reduced Glass Transition Temperatures in Thin Polymer Films: Surface Effect or Artifact?
journal, August 2012

Origin of the first sharp diffraction peak in the structure factor of covalent glasses
journal, August 1991

Demonstration of thin film pair distribution function analysis (tfPDF) for the study of local structure in amorphous and crystalline thin films
journal, July 2015

The Problem with Determining Atomic Structure at the Nanoscale
journal, April 2007

Medium range structural order in amorphous tantala spatially resolved with changes to atomic structure by thermal annealing
text, January 2015

Crystallization of bismuth iron garnet thin films using capacitively coupled oxygen plasmas
journal, January 2020

Effect of elevated substrate temperature deposition on the mechanical losses in tantala thin film coatings
journal, February 2018

Amorphous tantala and its relationship with the molten state
journal, April 2018

Local atomic structure of thin and ultrathin films via rapid high-energy X-ray total scattering at grazing incidence
journal, February 2019

Time-resolved grazing-incidence pair distribution functions during deposition by radio-frequency magnetron sputtering
text, January 2019

Time-resolved grazing-incidence pair distribution functions during deposition by radio-frequency magnetron sputtering
text, January 2019

Local atomic structure of thin and ultrathin films via rapid high-energy X-ray total scattering at grazing incidence
text, January 2019

Time-resolved grazing-incidence pair distribution functions during deposition by radio-frequency magnetron sputtering
journal, February 2019

Nanoscale Transition Metal Thin Films: Growth Characteristics and Scaling Law for Interlayer Formation
journal, November 2019