Interfacial structure of SrZrxTi1-xO3 films on Ge

Chen, Tongjie; Ahmadi-Majlan, Kamyar; Lim, Zheng Hui; Zhang, Zhan; Ngai, Joseph H.; Kemper, Alexander F.; Kumah, Divine P.

doi:10.1063/1.5046394

Title: Interfacial structure of SrZr_xTi_1-xO₃ films on Ge

Abstract

The interfacial structure of SrZr_xTi_1-xO₃ films grown on semiconducting Ge substrates is investigated here by synchrotron X-ray diffraction and first-principles density functional theory. By systematically tuning the Zr content x, the effects of bonding at the interface and epitaxial strain on the physical structure of the film can be distinguished. The interfacial perovskite layers are found to be polarized as a result of cation-anion ionic displacements perpendicular to the perovskite/semiconductor interface. We find a correlation between the observed buckling and valence band offsets at the SrZr_xTi_1-xO₃/Ge interface. The trends in the theoretical valence band offsets as a function of Zr content for the polar structures are in agreement with reported X-ray photoelectron spectroscopy measurements. Finally, these results have important implications for the integration of functional oxide materials with established semiconductor based technologies.

Authors:

Chen, Tongjie ^[1]; Ahmadi-Majlan, Kamyar ^[2]; Lim, Zheng Hui ^[2]; Zhang, Zhan ^[3]; Ngai, Joseph H. ^[2];

^[1];

^[1]

North Carolina State Univ., Raleigh, NC (United States). Dept. of Physics
Univ. of Texas, Arlington, TX (United States). Dept. of Physics
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source

Publication Date:: Fri Nov 16 00:00:00 EST 2018

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States); North Carolina State University, Raleigh, NC (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

OSTI Identifier:: 1484681

Grant/Contract Number:: AC02-06CH11357; AC02-05CH11231; DMR-1508530

Resource Type:: Accepted Manuscript

Journal Name:: Applied Physics Letters

Additional Journal Information:: Journal Volume: 113; Journal Issue: 20; Journal ID: ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; epitaxy; oxides; semiconductors; crystal lattices; density functional theory; X-ray photoelectron spectroscopy; synchrotron X-ray diffraction; chemical elements; perovskites; electronic bandstructure

Citation Formats


                    Chen, Tongjie, Ahmadi-Majlan, Kamyar, Lim, Zheng Hui, Zhang, Zhan, Ngai, Joseph H., Kemper, Alexander F., and Kumah, Divine P. Interfacial structure of SrZrxTi1-xO3 films on Ge.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5046394.

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                    Chen, Tongjie, Ahmadi-Majlan, Kamyar, Lim, Zheng Hui, Zhang, Zhan, Ngai, Joseph H., Kemper, Alexander F., & Kumah, Divine P. Interfacial structure of SrZrxTi1-xO3 films on Ge.  United States.  https://doi.org/10.1063/1.5046394

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                    Chen, Tongjie, Ahmadi-Majlan, Kamyar, Lim, Zheng Hui, Zhang, Zhan, Ngai, Joseph H., Kemper, Alexander F., and Kumah, Divine P. Fri .  
"Interfacial structure of SrZrxTi1-xO3 films on Ge".  United States.  https://doi.org/10.1063/1.5046394.  https://www.osti.gov/servlets/purl/1484681.

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@article{osti_1484681,

  title        = {Interfacial structure of SrZrxTi1-xO3 films on Ge},

  author       = {Chen, Tongjie and Ahmadi-Majlan, Kamyar and Lim, Zheng Hui and Zhang, Zhan and Ngai, Joseph H. and Kemper, Alexander F. and Kumah, Divine P.},

  abstractNote = {The interfacial structure of SrZrxTi1-xO3 films grown on semiconducting Ge substrates is investigated here by synchrotron X-ray diffraction and first-principles density functional theory. By systematically tuning the Zr content x, the effects of bonding at the interface and epitaxial strain on the physical structure of the film can be distinguished. The interfacial perovskite layers are found to be polarized as a result of cation-anion ionic displacements perpendicular to the perovskite/semiconductor interface. We find a correlation between the observed buckling and valence band offsets at the SrZrxTi1-xO3/Ge interface. The trends in the theoretical valence band offsets as a function of Zr content for the polar structures are in agreement with reported X-ray photoelectron spectroscopy measurements. Finally, these results have important implications for the integration of functional oxide materials with established semiconductor based technologies.},

  doi          = {10.1063/1.5046394},

  journal      = {Applied Physics Letters},

  number       = 20,

  volume       = 113,

  place        = {United States},

  year         = {Fri Nov 16 00:00:00 EST 2018},

  month        = {Fri Nov 16 00:00:00 EST 2018}

}

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Works referencing / citing this record:

Epitaxial Oxides on Semiconductors: From Fundamentals to New Devices
journal, July 2019

Kumah, Divine P.; Ngai, Joseph H.; Kornblum, Lior
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Title: Interfacial structure of SrZrxTi1-xO3 films on Ge

Abstract

Citation Formats

SrTiO 3 ∕ Si ( 001 ) epitaxial interface: A density functional theory study journal, October 2004

Generalized Gradient Approximation Made Simple journal, October 1996

Structural and electrical properties of single crystalline SrZrO 3 epitaxially grown on Ge (001) journal, August 2017

Structural and electronic properties of SrZrO 3 and Sr(Ti,Zr) O 3 alloys journal, August 2015

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Crystalline SrZrO 3 deposition on Ge (001) by atomic layer deposition for high- k dielectric applications journal, July 2018

Crystalline Oxides on Silicon journal, April 2010

Engineered Unique Elastic Modes at a BaTiO 3 / ( 2 × 1 ) − Ge ( 001 ) Interface journal, March 2016

Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term journal, May 2010

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

Atomic Structure of the Epitaxial BaO / Si ( 001 ) Interface journal, March 2009

Interface Physics in Complex Oxide Heterostructures journal, March 2011

The 2016 oxide electronic materials and oxide interfaces roadmap journal, October 2016

Field effect transistors with SrTiO3 gate dielectric on Si journal, March 2000

Interface structure and film polarization in epitaxial SrTiO 3 /Si(001) journal, May 2012

Tuning metal-insulator behavior in LaTiO 3 /SrTiO 3 heterostructures integrated directly on Si(100) through control of atomic layer thickness journal, May 2018

Band-Gap Engineering at a Semiconductor-Crystalline Oxide Interface journal, February 2015

The atomic structure and polarization of strained SrTiO3/Si journal, December 2010

Interface-Induced Polarization and Inhibition of Ferroelectricity in Epitaxial SrTiO 3 / Si journal, November 2010

Structure of SrTiO 3 Films on Si journal, April 2012

Physical Structure and Inversion Charge at a Semiconductor Interface with a Crystalline Oxide journal, July 2001

First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators journal, September 1985

High-temperature phase transitions in SrZrO 3 journal, February 1999

Atomic and electronic structure of the ferroelectric BaTiO 3 /Ge(001) interface journal, June 2014

A review of molecular beam epitaxy of ferroelectric BaTiO 3 films on Si, Ge and GaAs substrates and their applications journal, June 2015

The effects of core-level broadening in determining band alignment at the epitaxial SrTiO 3 (001)/ p -Ge(001) heterojunction journal, February 2017

Electrically coupling complex oxides to semiconductors: A route to novel material functionalities journal, January 2017

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Accurate and efficient band-offset calculations from density functional theory journal, August 2018

An Ultrathin Single Crystalline Relaxor Ferroelectric Integrated on a High Mobility Semiconductor journal, September 2017

Density-functional calculations for III-V nitrides using the local-density approximation and the generalized gradient approximation journal, February 1999

Correlated Oxide Physics and Electronics journal, July 2014

Interfacial structure in epitaxial perovskite oxides on (001) Ge crystal journal, January 2015

Atomic and electronic structure of the S i / S r T i O 3 interface journal, September 2003

Interfacial Structure in Epitaxial Perovskite Oxides on (001) Ge Crystal journal, August 2015

The 2016 oxide electronic materials and oxide interfaces roadmap text, January 2016

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Title: Interfacial structure of SrZr_xTi_1-xO₃ films on Ge

${SrTiO}_{3} ∕ Si (001)$ epitaxial interface: A density functional theory study
journal, October 2004

Generalized Gradient Approximation Made Simple
journal, October 1996

Structural and electrical properties of single crystalline SrZrO ₃ epitaxially grown on Ge (001)
journal, August 2017

Structural and electronic properties of ${SrZrO}_{3}$ and Sr(Ti,Zr) $O_{3}$ alloys
journal, August 2015

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Crystalline SrZrO ₃ deposition on Ge (001) by atomic layer deposition for high- k dielectric applications
journal, July 2018

Crystalline Oxides on Silicon
journal, April 2010

Engineered Unique Elastic Modes at a ${BaTiO}_{3} / (2 \times 1) − Ge (001)$ Interface
journal, March 2016

Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term
journal, May 2010

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Atomic Structure of the Epitaxial $BaO / Si (001)$ Interface
journal, March 2009

Interface Physics in Complex Oxide Heterostructures
journal, March 2011

The 2016 oxide electronic materials and oxide interfaces roadmap
journal, October 2016

Field effect transistors with SrTiO3 gate dielectric on Si
journal, March 2000

Interface structure and film polarization in epitaxial SrTiO $_{3}$ /Si(001)
journal, May 2012

Tuning metal-insulator behavior in LaTiO ₃ /SrTiO ₃ heterostructures integrated directly on Si(100) through control of atomic layer thickness
journal, May 2018

Band-Gap Engineering at a Semiconductor-Crystalline Oxide Interface
journal, February 2015

The atomic structure and polarization of strained SrTiO3/Si
journal, December 2010

Interface-Induced Polarization and Inhibition of Ferroelectricity in Epitaxial ${SrTiO}_{3} / Si$
journal, November 2010

Structure of ${SrTiO}_{3}$ Films on Si
journal, April 2012

Physical Structure and Inversion Charge at a Semiconductor Interface with a Crystalline Oxide
journal, July 2001

First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators
journal, September 1985

High-temperature phase transitions in ${SrZrO}_{3}$
journal, February 1999

Atomic and electronic structure of the ferroelectric BaTiO ₃ /Ge(001) interface
journal, June 2014

A review of molecular beam epitaxy of ferroelectric BaTiO ₃ films on Si, Ge and GaAs substrates and their applications
journal, June 2015

The effects of core-level broadening in determining band alignment at the epitaxial SrTiO ₃ (001)/ p -Ge(001) heterojunction
journal, February 2017

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journal, January 2017

Active Silicon Integrated Nanophotonics: Ferroelectric BaTiO ₃ Devices
journal, February 2014

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journal, February 2015

Accurate and efficient band-offset calculations from density functional theory
journal, August 2018

An Ultrathin Single Crystalline Relaxor Ferroelectric Integrated on a High Mobility Semiconductor
journal, September 2017

Density-functional calculations for III-V nitrides using the local-density approximation and the generalized gradient approximation
journal, February 1999

Correlated Oxide Physics and Electronics
journal, July 2014

Interfacial structure in epitaxial perovskite oxides on (001) Ge crystal
journal, January 2015

Atomic and electronic structure of the ${S i / S r T i O}_{3}$ interface
journal, September 2003

Interfacial Structure in Epitaxial Perovskite Oxides on (001) Ge Crystal
journal, August 2015

The 2016 oxide electronic materials and oxide interfaces roadmap
text, January 2016

Active silicon integrated nanophotonics: ferroelectric BaTiO3 devices
text, January 2014

Epitaxial Oxides on Semiconductors: From Fundamentals to New Devices
journal, July 2019