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Title: Enhanced Piezoelectric Response of AlN via CrN Alloying

Abstract

Since AlN has emerged as an important piezoelectric material for a wide variety of applications, efforts have been made to increase its piezoelectric response via alloying with transition metals that can substitute for Al in the wurtzite lattice. We report on density functional theory calculations of structure and properties of the Cr xAl 1-xN system for Cr concentrations ranging from zero to beyond the wurtzite-rocksalt transition point. By studying the different contributions to the longitudinal piezoelectric coefficient, we propose that the physical origin of the enhanced piezoelectricity in Cr xAl 1-xN alloys is the increase of the internal parameter u of the wurtzite structure upon substitution of Al with the larger Cr ions. Among a set of wurtzite-structured materials, we find that Cr xAl 1-xN has the most sensitive piezoelectric coefficient with respect to alloying concentration. Based on these results, we propose that Cr xAl 1-xN is a viable piezoelectric material whose properties can be tuned via Cr composition. We support this proposal by combinatorial synthesis experiments, which show that Cr can be incorporated in the AlN lattice up to 30% before a detectable transition to rocksalt occurs. At this Cr content, the piezoelectric modulus d 33 is approximately 4more » times larger than that of pure AlN. This finding, combined with the relative ease of synthesis under nonequilibrium conditions, may position Cr xAl 1-xN as a prime piezoelectric material for applications such as resonators and acoustic wave generators.« less

Authors:
 [1];  [2];  [2];  [1];  [3];  [1];  [2];  [1]
  1. Colorado School of Mines, Golden, CO (United States)
  2. Colorado School of Mines, Golden, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
  3. National Renewable Energy Lab. (NREL), Golden, CO (United States)
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1433484
Alternate Identifier(s):
OSTI ID: 1429585
Report Number(s):
NREL/JA-5K00-71321
Journal ID: ISSN 2331-7019; PRAHB2; TRN: US1802538
Grant/Contract Number:  
AC36-08GO28308
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Applied
Additional Journal Information:
Journal Volume: 9; Journal Issue: 3; Journal ID: ISSN 2331-7019
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; synthesis; functional materials; density functional theory; physical vapor deposition

Citation Formats

Manna, Sukriti, Talley, Kevin R., Gorai, Prashun, Mangum, John, Zakutayev, Andriy, Brennecka, Geoff L., Stevanovic, Vladan, and Ciobanu, Cristian V. Enhanced Piezoelectric Response of AlN via CrN Alloying. United States: N. p., 2018. Web. doi:10.1103/PhysRevApplied.9.034026.
Manna, Sukriti, Talley, Kevin R., Gorai, Prashun, Mangum, John, Zakutayev, Andriy, Brennecka, Geoff L., Stevanovic, Vladan, & Ciobanu, Cristian V. Enhanced Piezoelectric Response of AlN via CrN Alloying. United States. doi:10.1103/PhysRevApplied.9.034026.
Manna, Sukriti, Talley, Kevin R., Gorai, Prashun, Mangum, John, Zakutayev, Andriy, Brennecka, Geoff L., Stevanovic, Vladan, and Ciobanu, Cristian V. Mon . "Enhanced Piezoelectric Response of AlN via CrN Alloying". United States. doi:10.1103/PhysRevApplied.9.034026. https://www.osti.gov/servlets/purl/1433484.
@article{osti_1433484,
title = {Enhanced Piezoelectric Response of AlN via CrN Alloying},
author = {Manna, Sukriti and Talley, Kevin R. and Gorai, Prashun and Mangum, John and Zakutayev, Andriy and Brennecka, Geoff L. and Stevanovic, Vladan and Ciobanu, Cristian V.},
abstractNote = {Since AlN has emerged as an important piezoelectric material for a wide variety of applications, efforts have been made to increase its piezoelectric response via alloying with transition metals that can substitute for Al in the wurtzite lattice. We report on density functional theory calculations of structure and properties of the CrxAl1-xN system for Cr concentrations ranging from zero to beyond the wurtzite-rocksalt transition point. By studying the different contributions to the longitudinal piezoelectric coefficient, we propose that the physical origin of the enhanced piezoelectricity in CrxAl1-xN alloys is the increase of the internal parameter u of the wurtzite structure upon substitution of Al with the larger Cr ions. Among a set of wurtzite-structured materials, we find that CrxAl1-xN has the most sensitive piezoelectric coefficient with respect to alloying concentration. Based on these results, we propose that CrxAl1-xN is a viable piezoelectric material whose properties can be tuned via Cr composition. We support this proposal by combinatorial synthesis experiments, which show that Cr can be incorporated in the AlN lattice up to 30% before a detectable transition to rocksalt occurs. At this Cr content, the piezoelectric modulus d33 is approximately 4 times larger than that of pure AlN. This finding, combined with the relative ease of synthesis under nonequilibrium conditions, may position CrxAl1-xN as a prime piezoelectric material for applications such as resonators and acoustic wave generators.},
doi = {10.1103/PhysRevApplied.9.034026},
journal = {Physical Review Applied},
number = 3,
volume = 9,
place = {United States},
year = {2018},
month = {3}
}

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Figures / Tables:

FIG. 1. FIG. 1. : Schematics of cation sublattice of CrxAl1xN alloy. Al (Cr) sites are shown as gray (green) spheres. At a given Cr concentration, the Cr sites of each configuration have a different and random spin initialization with zero total spin in order to capture the paramagnetic state.

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Works referenced in this record:

Piezoelectric coefficients and spontaneous polarization of ScAlN
journal, May 2015


A MEMS piezoelectric in-plane resonant accelerometer based on aluminum nitride with two-stage microleverage mechanism
journal, February 2017


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Influence of Cr-doping on microstructure and piezoelectric response of AlN films
journal, November 2009


Increased electromechanical coupling in w−ScxAl1−xN
journal, September 2010

  • Wingqvist, Gunilla; Tasnádi, Ferenc; Zukauskaite, Agne
  • Applied Physics Letters, Vol. 97, Issue 11
  • DOI: 10.1063/1.3489939

Advances in piezoelectric thin films for acoustic biosensors, acoustofluidics and lab-on-chip applications
journal, August 2017


Piezoelectric thin AlN films for bulk acoustic wave (BAW) resonators
journal, April 2003


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


Y x Al 1− x N thin films
journal, October 2012

  • Žukauskaitė, Agnė; Tholander, Christopher; Palisaitis, Justinas
  • Journal of Physics D: Applied Physics, Vol. 45, Issue 42
  • DOI: 10.1088/0022-3727/45/42/422001

Enhanced dielectric and piezoelectric responses in Zn 1 -x Mg x O thin films near the phase separation boundary
journal, January 2017

  • Kang, Xiaoyu; Shetty, Smitha; Garten, Lauren
  • Applied Physics Letters, Vol. 110, Issue 4
  • DOI: 10.1063/1.4973756

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Origin of the Anomalous Piezoelectric Response in Wurtzite Sc x Al 1 x N Alloys
journal, April 2010


Crystal Structure and Magnetic Properties of Cr-Doped AlN Films with Various Cr Concentrations
journal, January 2007


Aluminum nitride piezo-acousto-photonic crystal nanocavity with high quality factors
journal, April 2013

  • Fan, Linran; Sun, Xiankai; Xiong, Chi
  • Applied Physics Letters, Vol. 102, Issue 15
  • DOI: 10.1063/1.4802250

Enhancement of Piezoelectric Response in Scandium Aluminum Nitride Alloy Thin Films Prepared by Dual Reactive Cosputtering
journal, December 2008

  • Akiyama, Morito; Kamohara, Toshihiro; Kano, Kazuhiko
  • Advanced Materials, Vol. 21, Issue 5
  • DOI: 10.1002/adma.200802611

Spontaneous polarization and piezoelectric constants of III-V nitrides
journal, October 1997

  • Bernardini, Fabio; Fiorentini, Vincenzo; Vanderbilt, David
  • Physical Review B, Vol. 56, Issue 16, p. R10024-R10027
  • DOI: 10.1103/PhysRevB.56.R10024

Structure, elastic properties and phase stability of Cr1–xAlxN
journal, June 2008


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Effect of magnetic disorder and strong electron correlations on the thermodynamics of CrN
journal, November 2010


Etude cristallographique de Cr 1− x V x N à basse temperature
journal, October 1977

  • Eddine, M. N.; Bertaut, E. F.; Roubin, M.
  • Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 33, Issue 10
  • DOI: 10.1107/S0567740877010164

Trade-Offs in Thin Film Solar Cells with Layered Chalcostibite Photovoltaic Absorbers
journal, January 2017

  • Welch, Adam W.; Baranowski, Lauryn L.; Peng, Haowei
  • Advanced Energy Materials, Vol. 7, Issue 11
  • DOI: 10.1002/aenm.201601935

Electromechanical properties of Al 0.9 Sc 0.1 N thin films evaluated at 2.5 GHz film bulk acoustic resonators
journal, August 2011

  • Matloub, Ramin; Artieda, Alvaro; Sandu, Cosmin
  • Applied Physics Letters, Vol. 99, Issue 9
  • DOI: 10.1063/1.3629773

1.05-GHz CMOS oscillator based on lateral- field-excited piezoelectric AlN contour- mode MEMS resonators
journal, January 2010

  • Zuo, Chengjie; Der Spiegel, Jan Van; Piazza, Gianluca
  • IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control, Vol. 57, Issue 1
  • DOI: 10.1109/TUFFC.1382

Cavity piezooptomechanics: Piezoelectrically excited, optically transduced optomechanical resonators
journal, January 2013

  • Xiong, Chi; Fan, Linran; Sun, Xiankai
  • Applied Physics Letters, Vol. 102, Issue 2
  • DOI: 10.1063/1.4788724

Tuning the piezoelectric and mechanical properties of the AlN system via alloying with YN and BN
journal, September 2017

  • Manna, Sukriti; Brennecka, Geoff L.; Stevanović, Vladan
  • Journal of Applied Physics, Vol. 122, Issue 10
  • DOI: 10.1063/1.4993254

Recent Progress in Materials Issues for Piezoelectric MEMS
journal, May 2008


Properties of highly Cr-doped AlN
journal, November 2004

  • Polyakov, A. Y.; Smirnov, N. B.; Govorkov, A. V.
  • Applied Physics Letters, Vol. 85, Issue 18
  • DOI: 10.1063/1.1812845

Microstructure and piezoelectric response of YxAl1−xN thin films
journal, November 2015


Special quasirandom structures
journal, July 1990


Wurtzite structure Sc1−xAlxN solid solution films grown by reactive magnetron sputter epitaxy: Structural characterization and first-principles calculations
journal, June 2010

  • Höglund, Carina; Birch, Jens; Alling, Björn
  • Journal of Applied Physics, Vol. 107, Issue 12
  • DOI: 10.1063/1.3448235

Recent progress in simulations of the paramagnetic state of magnetic materials
journal, April 2016

  • Abrikosov, I. A.; Ponomareva, A. V.; Steneteg, P.
  • Current Opinion in Solid State and Materials Science, Vol. 20, Issue 2
  • DOI: 10.1016/j.cossms.2015.07.003

Pressure-dependent stability of cubic and wurtzite phases within the TiN–AlN and CrN–AlN systems
journal, March 2010


CuSbSe 2 photovoltaic devices with 3% efficiency
journal, July 2015

  • Welch, Adam W.; Baranowski, Lauryn L.; Zawadzki, Pawel
  • Applied Physics Express, Vol. 8, Issue 8
  • DOI: 10.7567/APEX.8.082301

Efficient stochastic generation of special quasirandom structures
journal, September 2013


Magnetic, electrical properties, and structure of Cr-AlN and Mn-AlN thin films grown on Si substrates
journal, October 2005


Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory
journal, July 2005


Vibration energy harvesting with aluminum nitride-based piezoelectric devices
journal, August 2009