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Title: Effect of oxygen vacancies and strain on the phonon spectrum of HfO 2 thin films

Abstract

The effect of strain and oxygen deficiency on the Raman spectrum of monoclinic HfO2 is investigated theoretically using first-principles calculations. 1% in-plane compressive strain applied to a and c axes is found to blue shift the phonon frequencies, while 1% tensile strain does the opposite. The simulations are compared, and good agreement is found with the experimental results of Raman frequencies greater than 110 cm−1 for 50 nm HfO2 thin films. Several Raman modes measured below 110 cm−1 and previously assigned to HfO2 are found to be rotational modes of gases present in air ambient (nitrogen and oxygen). However, localized vibrational modes introduced by threefold-coordinated oxygen (O3) vacancies are identified at 96.4 cm−1 computationally. These results are important for a deeper understanding of vibrational modes in HfO2, which has technological applications in transistors and particularly in resistive random-access memory whose operation relies on oxygen-deficient HfOx.

Authors:
 [1]; ORCiD logo [2];  [3];  [2];  [3]; ORCiD logo [4];  [1]
  1. Department of Physics, The University of Texas, Austin, Texas 78712, USA
  2. Department of Electrical Engineering, Stanford University, Stanford, California 94305, USA
  3. Department of Materials Science and Engineering, Stanford University, Stanford, California 94305, USA
  4. Department of Electrical Engineering, Stanford University, Stanford, California 94305, USA; Department of Materials Science and Engineering, Stanford University, Stanford, California 94305, USA
Publication Date:
Research Org.:
Univ. of Texas, Austin, TX (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1535311
Alternate Identifier(s):
OSTI ID: 1361920
Grant/Contract Number:  
SC0008877; DESC0008877
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 121; Journal Issue: 22; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
Physics

Citation Formats

Gao, Lingyuan, Yalon, Eilam, Chew, Annabel R., Deshmukh, Sanchit, Salleo, Alberto, Pop, Eric, and Demkov, Alexander A. Effect of oxygen vacancies and strain on the phonon spectrum of HfO 2 thin films. United States: N. p., 2017. Web. doi:10.1063/1.4984833.
Gao, Lingyuan, Yalon, Eilam, Chew, Annabel R., Deshmukh, Sanchit, Salleo, Alberto, Pop, Eric, & Demkov, Alexander A. Effect of oxygen vacancies and strain on the phonon spectrum of HfO 2 thin films. United States. doi:10.1063/1.4984833.
Gao, Lingyuan, Yalon, Eilam, Chew, Annabel R., Deshmukh, Sanchit, Salleo, Alberto, Pop, Eric, and Demkov, Alexander A. Wed . "Effect of oxygen vacancies and strain on the phonon spectrum of HfO 2 thin films". United States. doi:10.1063/1.4984833. https://www.osti.gov/servlets/purl/1535311.
@article{osti_1535311,
title = {Effect of oxygen vacancies and strain on the phonon spectrum of HfO 2 thin films},
author = {Gao, Lingyuan and Yalon, Eilam and Chew, Annabel R. and Deshmukh, Sanchit and Salleo, Alberto and Pop, Eric and Demkov, Alexander A.},
abstractNote = {The effect of strain and oxygen deficiency on the Raman spectrum of monoclinic HfO2 is investigated theoretically using first-principles calculations. 1% in-plane compressive strain applied to a and c axes is found to blue shift the phonon frequencies, while 1% tensile strain does the opposite. The simulations are compared, and good agreement is found with the experimental results of Raman frequencies greater than 110 cm−1 for 50 nm HfO2 thin films. Several Raman modes measured below 110 cm−1 and previously assigned to HfO2 are found to be rotational modes of gases present in air ambient (nitrogen and oxygen). However, localized vibrational modes introduced by threefold-coordinated oxygen (O3) vacancies are identified at 96.4 cm−1 computationally. These results are important for a deeper understanding of vibrational modes in HfO2, which has technological applications in transistors and particularly in resistive random-access memory whose operation relies on oxygen-deficient HfOx.},
doi = {10.1063/1.4984833},
journal = {Journal of Applied Physics},
number = 22,
volume = 121,
place = {United States},
year = {2017},
month = {6}
}

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