Designing functionality in perovskite thin films using ion implantation techniques: Assessment and insights from first-principles calculations

Sharma, Vinit K.; Herklotz, Andreas; Ward, Thomas Zac; Reboredo, Fernando A.

doi:10.1038/s41598-017-11158-4

Title: Designing functionality in perovskite thin films using ion implantation techniques: Assessment and insights from first-principles calculations

Abstract

Ion implantation has been widely used in the semiconductor industry for decades to selectively control electron/hole doping for device applications. Recently, experimental studies on ion implantation into more structurally and electronically complex materials have been undertaken in which defect generation has been used to control a variety of functional phenomena. Of particular interest, are recent findings demonstrating that low doses of low energy helium ions into single crystal films can be used to tailor the structural properties. These initial experimental studies have shown that crystal symmetry can be continuously controlled by applying increasingly large doses of He ions into a crystal. The observed changes in lattice structure were then observed to correlate with functional changes, such as metal-insulator transition temperature2 and optical bandgap3. In these preliminary experimental studies, changes to lattice expansion was proposed to be the direct result of chemical pressure originating predominantly from the implanted He applying chemical pressure at interstitial sites. However, the influence of possible secondary knock-on damage arising from the He atoms transferring energy to the lattice through nuclear-nuclear collision with the crystal lattice remains largely unaddressed. In this work, we focus on a SrRuO3 model system to provide a comprehensive examination of the impactmore »« less

Authors:

^[1];

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Mon Sep 11 00:00:00 EDT 2017

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

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

OSTI Identifier:: 1407792

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Scientific Reports

Additional Journal Information:: Journal Volume: 7; Journal Issue: 1; Journal ID: ISSN 2045-2322

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Sharma, Vinit K., Herklotz, Andreas, Ward, Thomas Zac, and Reboredo, Fernando A. Designing functionality in perovskite thin films using ion implantation techniques: Assessment and insights from first-principles calculations.  United States: N. p., 2017. 
Web.  doi:10.1038/s41598-017-11158-4.

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                    Sharma, Vinit K., Herklotz, Andreas, Ward, Thomas Zac, & Reboredo, Fernando A. Designing functionality in perovskite thin films using ion implantation techniques: Assessment and insights from first-principles calculations.  United States.  https://doi.org/10.1038/s41598-017-11158-4

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                    Sharma, Vinit K., Herklotz, Andreas, Ward, Thomas Zac, and Reboredo, Fernando A. Mon .  
"Designing functionality in perovskite thin films using ion implantation techniques: Assessment and insights from first-principles calculations".  United States.  https://doi.org/10.1038/s41598-017-11158-4.  https://www.osti.gov/servlets/purl/1407792.

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@article{osti_1407792,

  title        = {Designing functionality in perovskite thin films using ion implantation techniques: Assessment and insights from first-principles calculations},

  author       = {Sharma, Vinit K. and Herklotz, Andreas and Ward, Thomas Zac and Reboredo, Fernando A.},

  abstractNote = {Ion implantation has been widely used in the semiconductor industry for decades to selectively control electron/hole doping for device applications. Recently, experimental studies on ion implantation into more structurally and electronically complex materials have been undertaken in which defect generation has been used to control a variety of functional phenomena. Of particular interest, are recent findings demonstrating that low doses of low energy helium ions into single crystal films can be used to tailor the structural properties. These initial experimental studies have shown that crystal symmetry can be continuously controlled by applying increasingly large doses of He ions into a crystal. The observed changes in lattice structure were then observed to correlate with functional changes, such as metal-insulator transition temperature2 and optical bandgap3. In these preliminary experimental studies, changes to lattice expansion was proposed to be the direct result of chemical pressure originating predominantly from the implanted He applying chemical pressure at interstitial sites. However, the influence of possible secondary knock-on damage arising from the He atoms transferring energy to the lattice through nuclear-nuclear collision with the crystal lattice remains largely unaddressed. In this work, we focus on a SrRuO3 model system to provide a comprehensive examination of the impact of common defects on structural and electronic properties, obtain calculated defect formation energies, and define defect migration barriers. Our model indicates that, while interstitial He can modify the crystal properties, a dose significantly larger than those reported in experimental studies would be required. The true origin of the observed structural changes is likely the result of a combination of secondary defects created during He implantation. Of particular importance, we observe that different defect types can generate greatly varied local electronic structures and that the formation energies and migration energy barriers vary by defect type. Thus, we may have identified a new method of selectively inducing controlled defect complexes into single crystal materials. Development of this approach would have a broad impact on both our ability to probe specific defect contributions in fundamental studies and allow a new level of control over functional properties driven by specific defect complexes.},

  doi          = {10.1038/s41598-017-11158-4},

  journal      = {Scientific Reports},

  number       = 1,

  volume       = 7,

  place        = {United States},

  year         = {Mon Sep 11 00:00:00 EDT 2017},

  month        = {Mon Sep 11 00:00:00 EDT 2017}

}

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Title: Designing functionality in perovskite thin films using ion implantation techniques: Assessment and insights from first-principles calculations

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Effects of moisture on (La, A)MnO 3 (A = Ca, Sr, and Ba) solid oxide fuel cell cathodes: a first-principles and experimental study journal, January 2016

Combined effects of radiation damage and He accumulation on bubble nucleation in Gd2Ti2O7 journal, October 2016

Enhanced Electrical Resistivity and Properties via Ion Bombardment of Ferroelectric Thin Films journal, October 2016

Projector augmented-wave method journal, December 1994

Ferroelectric, dielectric and piezoelectric properties of ferroelectric thin films and ceramics journal, September 1998

Correlation effects in the electronic structure of SrRuO 3 journal, July 1999

Combined effects of radiation damage and He accumulation on bubble nucleation in Gd2Ti2O7 journal, October 2016

Tunability of the dielectric response of epitaxially strained SrTi O 3 from first principles journal, January 2005

Controlling Octahedral Rotations in a Perovskite via Strain Doping journal, May 2016

Dopants in Lanthanum Manganite: Insights from First-Principles Chemical Space Exploration journal, September 2016

Ferroelectric, dielectric and piezoelectric properties of ferroelectric thin films and ceramics journal, September 1998

Orbital Ordering and Jahn-Teller Distortion in Perovskite Ruthenate SrRuO 3 journal, August 2006

Defects and transport in complex oxide thin films journal, May 2008

Enhanced Electrical Resistivity and Properties via Ion Bombardment of Ferroelectric Thin Films journal, October 2016

Strain Doping: Reversible Single-Axis Control of a Complex Oxide Lattice via Helium Implantation text, January 2015

Tuning Magnetic Domain Structure in Nanoscale La 0.7 Sr 0.3 MnO 3 Islands journal, June 2006

Controlled lateral anisotropy in correlated manganite heterostructures by interface-engineered oxygen octahedral coupling journal, March 2016

Effect of Growth Induced (Non)Stoichiometry on the Structure, Dielectric Response, and Thermal Conductivity of SrTiO 3 Thin Films journal, December 2011

Oxygen-Induced Surface Reconstruction of SrRuO 3 and Its Effect on the BaTiO 3 Interface journal, June 2010

Oxygen-Induced Surface Reconstruction of SrRuO 3 and Its Effect on the BaTiO 3 Interface journal, June 2010

Do dislocations act as atomic autobahns for oxygen in the perovskite oxide SrTiO 3 ? journal, January 2014

A generalized solid-state nudged elastic band method journal, February 2012

Non-Fermi-Liquid Behavior of SrRuO 3 : Evidence from Infrared Conductivity journal, September 1998

Oxygen Ion Migration in Perovskite-Type Oxides journal, August 1995

Electronic Structure book, January 2004

Atomically localized plasmon enhancement in monolayer graphene journal, January 2012

Nobel Lecture: Electronic structure of matter—wave functions and density functionals journal, October 1999

Defects and transport in complex oxide thin films journal, May 2008

Tuning Magnetic Domain Structure in Nanoscale La 0.7 Sr 0.3 MnO 3 Islands journal, June 2006

Damage evolution of yttria-stabilized zirconia induced by He irradiation journal, January 2012

Continuously Controlled Optical Band Gap in Oxide Semiconductor Thin Films journal, February 2016

Dopants in Lanthanum Manganite: Insights from First-Principles Chemical Space Exploration journal, September 2016

Effect of growth induced (non)stoichiometry on the thermal conductivity, permittivity, and dielectric loss of LaAlO 3 films journal, August 2013

Spectral Evolution in ( C a , S r ) RuO 3 near the Mott-Hubbard Transition journal, June 1999

Damage evolution of yttria-stabilized zirconia induced by He irradiation journal, January 2012

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

Tunability of the dielectric response of epitaxially strained SrTiO3 from first principles text, January 2004

Effects of Nonequilibrium Growth, Nonstoichiometry, and Film Orientation on the Metal-to-Insulator Transition in NdNiO 3 Thin Films journal, December 2014

Oxygen Transport in Perovskite-Type Solid Oxide Fuel Cell Materials: Insights from Quantum Mechanics journal, June 2014

Selective Ionic Transport through Tunable Subnanometer Pores in Single-Layer Graphene Membranes journal, February 2014

The Effect of He Implantation on the Tensile Properties and Microstructure of Cu/Fe Nano-Bicrystals journal, October 2012

Electronic structure of SrRuO 3 journal, September 1997

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Direct Determination of the Chemical Bonding of Individual Impurities in Graphene journal, November 2012

Effect of Growth Induced (Non)Stoichiometry on the Structure, Dielectric Response, and Thermal Conductivity of SrTiO 3 Thin Films journal, December 2011

Structural, electronic, and magnetic properties of Sr Ru O 3 under epitaxial strain journal, September 2006

Cationic surface segregation in doped LaMnO3 journal, February 2015

Cationic surface segregation in doped LaMnO3 journal, February 2015

Thermal, magnetic, and transport properties of single-crystal Sr 1 − x Ca x RuO 3 ( 0 <~ x <~ 1 . 0 ) journal, July 1997

Controlling Octahedral Rotations in a Perovskite via Strain Doping journal, May 2016

Selective Ionic Transport through Tunable Subnanometer Pores in Single-Layer Graphene Membranes journal, February 2014

The Effect of He Implantation on the Tensile Properties and Microstructure of Cu/Fe Nano-Bicrystals journal, October 2012

Effect of disorder on the metal-insulator transition of vanadium oxides: Local versus global effects journal, May 2015

Bubble formation and lattice parameter changes resulting from He irradiation of defect-fluorite Gd2Zr2O7 journal, August 2016

Strain Doping: Reversible Single-Axis Control of a Complex Oxide Lattice via Helium Implantation journal, June 2015

Manipulating magnetic properties of SrRuO 3 and CaRuO 3 with epitaxial and uniaxial strains journal, June 2008

Comprehensive examination of dopants and defects in BaTiO 3 from first principles journal, April 2013

A generalized solid-state nudged elastic band method journal, February 2012

Antisite defects and traps in perovskite Y Al O 3 and Lu Al O 3 : Density functional calculations journal, December 2007

Transport properties, thermodynamic properties, and electronic structure of SrRuO 3 journal, February 1996

Electronic structure of epitaxial(Sr,Ca)RuO3films studied by photoemission and x-ray absorption spectroscopy journal, February 2004

In situphotoemission study onSrRuO3∕SrTiO3films grown by pulsed laser deposition journal, March 2005

Manifestation of correlation effects in the photoemission spectra of Ca 1 − x Sr x Ru O 3 journal, August 2005

3D lattice distortions and defect structures in ion-implanted nano-crystals journal, April 2017

Optical response of BiFe O 3 films subjected to uniaxial strain journal, September 2019

Generalized Gradient Approximation Made Simple
journal, October 1996

Effects of moisture on (La, A)MnO ₃ (A = Ca, Sr, and Ba) solid oxide fuel cell cathodes: a first-principles and experimental study
journal, January 2016

Combined effects of radiation damage and He accumulation on bubble nucleation in Gd2Ti2O7
journal, October 2016

Enhanced Electrical Resistivity and Properties via Ion Bombardment of Ferroelectric Thin Films
journal, October 2016

Projector augmented-wave method
journal, December 1994

Ferroelectric, dielectric and piezoelectric properties of ferroelectric thin films and ceramics
journal, September 1998

Correlation effects in the electronic structure of ${SrRuO}_{3}$
journal, July 1999

Combined effects of radiation damage and He accumulation on bubble nucleation in Gd2Ti2O7
journal, October 2016

Tunability of the dielectric response of epitaxially strained $SrTi O_{3}$ from first principles
journal, January 2005

Controlling Octahedral Rotations in a Perovskite via Strain Doping
journal, May 2016

Dopants in Lanthanum Manganite: Insights from First-Principles Chemical Space Exploration
journal, September 2016

Ferroelectric, dielectric and piezoelectric properties of ferroelectric thin films and ceramics
journal, September 1998

Orbital Ordering and Jahn-Teller Distortion in Perovskite Ruthenate ${SrRuO}_{3}$
journal, August 2006

Defects and transport in complex oxide thin films
journal, May 2008

Enhanced Electrical Resistivity and Properties via Ion Bombardment of Ferroelectric Thin Films
journal, October 2016

Strain Doping: Reversible Single-Axis Control of a Complex Oxide Lattice via Helium Implantation
text, January 2015

Tuning Magnetic Domain Structure in Nanoscale La _0.7 Sr _0.3 MnO ₃ Islands
journal, June 2006

Controlled lateral anisotropy in correlated manganite heterostructures by interface-engineered oxygen octahedral coupling
journal, March 2016

Effect of Growth Induced (Non)Stoichiometry on the Structure, Dielectric Response, and Thermal Conductivity of SrTiO ₃ Thin Films
journal, December 2011

Oxygen-Induced Surface Reconstruction of SrRuO ₃ and Its Effect on the BaTiO ₃ Interface
journal, June 2010

Oxygen-Induced Surface Reconstruction of SrRuO ₃ and Its Effect on the BaTiO ₃ Interface
journal, June 2010

Do dislocations act as atomic autobahns for oxygen in the perovskite oxide SrTiO ₃ ?
journal, January 2014

A generalized solid-state nudged elastic band method
journal, February 2012

Non-Fermi-Liquid Behavior of $SrRuO_{3}$ : Evidence from Infrared Conductivity
journal, September 1998

Oxygen Ion Migration in Perovskite-Type Oxides
journal, August 1995

Electronic Structure
book, January 2004

Atomically localized plasmon enhancement in monolayer graphene
journal, January 2012

Nobel Lecture: Electronic structure of matter—wave functions and density functionals
journal, October 1999

Defects and transport in complex oxide thin films
journal, May 2008

Tuning Magnetic Domain Structure in Nanoscale La _0.7 Sr _0.3 MnO ₃ Islands
journal, June 2006

Damage evolution of yttria-stabilized zirconia induced by He irradiation
journal, January 2012

Continuously Controlled Optical Band Gap in Oxide Semiconductor Thin Films
journal, February 2016

Dopants in Lanthanum Manganite: Insights from First-Principles Chemical Space Exploration
journal, September 2016

Effect of growth induced (non)stoichiometry on the thermal conductivity, permittivity, and dielectric loss of LaAlO ₃ films
journal, August 2013

Spectral Evolution in $(C a, S r) {RuO}_{3}$ near the Mott-Hubbard Transition
journal, June 1999

Damage evolution of yttria-stabilized zirconia induced by He irradiation
journal, January 2012

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

Tunability of the dielectric response of epitaxially strained SrTiO3 from first principles
text, January 2004

Effects of Nonequilibrium Growth, Nonstoichiometry, and Film Orientation on the Metal-to-Insulator Transition in NdNiO ₃ Thin Films
journal, December 2014

Oxygen Transport in Perovskite-Type Solid Oxide Fuel Cell Materials: Insights from Quantum Mechanics
journal, June 2014

Selective Ionic Transport through Tunable Subnanometer Pores in Single-Layer Graphene Membranes
journal, February 2014

The Effect of He Implantation on the Tensile Properties and Microstructure of Cu/Fe Nano-Bicrystals
journal, October 2012

Electronic structure of ${SrRuO}_{3}$
journal, September 1997

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Direct Determination of the Chemical Bonding of Individual Impurities in Graphene
journal, November 2012

Effect of Growth Induced (Non)Stoichiometry on the Structure, Dielectric Response, and Thermal Conductivity of SrTiO ₃ Thin Films
journal, December 2011

Structural, electronic, and magnetic properties of $Sr Ru O_{3}$ under epitaxial strain
journal, September 2006

Cationic surface segregation in doped LaMnO3
journal, February 2015

Cationic surface segregation in doped LaMnO3
journal, February 2015

Thermal, magnetic, and transport properties of single-crystal ${Sr}_{1 - x} {Ca}_{x} {RuO}_{3}$ $(0 <~ x <~ 1.0)$
journal, July 1997

Controlling Octahedral Rotations in a Perovskite via Strain Doping
journal, May 2016

Selective Ionic Transport through Tunable Subnanometer Pores in Single-Layer Graphene Membranes
journal, February 2014

The Effect of He Implantation on the Tensile Properties and Microstructure of Cu/Fe Nano-Bicrystals
journal, October 2012

Effect of disorder on the metal-insulator transition of vanadium oxides: Local versus global effects
journal, May 2015

Bubble formation and lattice parameter changes resulting from He irradiation of defect-fluorite Gd2Zr2O7
journal, August 2016

Strain Doping: Reversible Single-Axis Control of a Complex Oxide Lattice via Helium Implantation
journal, June 2015

Manipulating magnetic properties of ${SrRuO}_{3}$ and ${CaRuO}_{3}$ with epitaxial and uniaxial strains
journal, June 2008

Comprehensive examination of dopants and defects in BaTiO $_{3}$ from first principles
journal, April 2013

A generalized solid-state nudged elastic band method
journal, February 2012

Antisite defects and traps in perovskite $Y Al O_{3}$ and $Lu Al O_{3}$ : Density functional calculations
journal, December 2007

Transport properties, thermodynamic properties, and electronic structure of ${SrRuO}_{3}$
journal, February 1996

Electronic structure of epitaxial(Sr,Ca)RuO3films studied by photoemission and x-ray absorption spectroscopy
journal, February 2004

In situphotoemission study onSrRuO3∕SrTiO3films grown by pulsed laser deposition
journal, March 2005

Manifestation of correlation effects in the photoemission spectra of ${Ca}_{1 - x} {Sr}_{x} Ru O_{3}$
journal, August 2005

3D lattice distortions and defect structures in ion-implanted nano-crystals
journal, April 2017

Optical response of $BiFe O_{3}$ films subjected to uniaxial strain
journal, September 2019