Crystalline phase identification for hafnium-based ferroelectrics by diffraction techniques has been elusive. We use density-functional-theory (DFT)-assisted extended X-ray absorption fine-structure spectroscopy (EXAFS) to determine the crystal symmetry of thin hafnium zirconium oxide (Hf0.46Zr0.54O2) films grown by atomic layer deposition. Ferroelectric switching in TiN/Hf0.46Zr0.54O2/TiN metal–insulator–metal capacitors is verified. Grazing-incidence fluorescence-yield mode Hf L3 and Zr K absorption edge EXAFS data are compared with reference data calculated from DFT-based atomic coordinates for various structural phases of Hf0.5Zr0.5O2. Via EXAFS multiphase fitting, we confirm that the frequently invoked polar orthorhombic Pca21 phase is present in ferroelectric hafnium zirconium oxide, along with an equal amount of the nonpolar monoclinic P21/c phase. For comparison, we verify that paraelectric HfO2 films exhibit the P21/c phase.
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1 March 2021
Research Article|
March 04 2021
Identification of structural phases in ferroelectric hafnium zirconium oxide by density-functional-theory-assisted EXAFS analysis
Special Collection:
Ferroelectricity in Hafnium Oxide: Materials and Devices
Mehmet Alper Sahiner
;
Mehmet Alper Sahiner
1
Department of Physics, Seton Hall University
, South Orange, New Jersey 07079, USA
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Rory J. Vander Valk;
Rory J. Vander Valk
2
Department of Chemistry and Biochemistry, Seton Hall University Center for Computational Research
, South Orange, New Jersey 07079, USA
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Joshua Steier;
Joshua Steier
1
Department of Physics, Seton Hall University
, South Orange, New Jersey 07079, USA
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Jared Savastano;
Jared Savastano
1
Department of Physics, Seton Hall University
, South Orange, New Jersey 07079, USA
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Stephen Kelty;
Stephen Kelty
2
Department of Chemistry and Biochemistry, Seton Hall University Center for Computational Research
, South Orange, New Jersey 07079, USA
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Bruce Ravel
;
Bruce Ravel
3
Material Measurement Science Division, Material Measurement Laboratory, National Institute of Standards and Technology
, Gaithersburg, Maryland 20899, USA
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Joseph C. Woicik;
Joseph C. Woicik
3
Material Measurement Science Division, Material Measurement Laboratory, National Institute of Standards and Technology
, Gaithersburg, Maryland 20899, USA
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Yohei Ogawa;
Yohei Ogawa
4
ULVAC, Inc.
, Susono, Shizuoka 410-1231, Japan
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Kristin Schmidt
;
Kristin Schmidt
5
IBM Research
, San Jose, California 95120, USA
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Eduard A. Cartier
;
Eduard A. Cartier
6
IBM T. J. Watson Research Center
, Yorktown Heights, New York 10598, USA
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Jean L. Jordan-Sweet
;
Jean L. Jordan-Sweet
6
IBM T. J. Watson Research Center
, Yorktown Heights, New York 10598, USA
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Christian Lavoie
;
Christian Lavoie
6
IBM T. J. Watson Research Center
, Yorktown Heights, New York 10598, USA
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Martin M. Frank
Martin M. Frank
a)
6
IBM T. J. Watson Research Center
, Yorktown Heights, New York 10598, USA
a)Author to whom correspondence should be addressed: mmfrank@us.ibm.com
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a)Author to whom correspondence should be addressed: mmfrank@us.ibm.com
Note: This paper is part of the Special Topic on Materials and Devices Utilizing Ferroelectricity in Hafnium Oxide.
Appl. Phys. Lett. 118, 092903 (2021)
Article history
Received:
November 24 2020
Accepted:
February 09 2021
Citation
Mehmet Alper Sahiner, Rory J. Vander Valk, Joshua Steier, Jared Savastano, Stephen Kelty, Bruce Ravel, Joseph C. Woicik, Yohei Ogawa, Kristin Schmidt, Eduard A. Cartier, Jean L. Jordan-Sweet, Christian Lavoie, Martin M. Frank; Identification of structural phases in ferroelectric hafnium zirconium oxide by density-functional-theory-assisted EXAFS analysis. Appl. Phys. Lett. 1 March 2021; 118 (9): 092903. https://doi.org/10.1063/5.0038674
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