Enhanced Piezoelectric Response of AlN via CrN Alloying

Manna, Sukriti; Talley, Kevin R.; Gorai, Prashun; Mangum, John; Zakutayev, Andriy; Brennecka, Geoff L.; Stevanovic, Vladan; Ciobanu, Cristian V.

doi:10.1103/PhysRevApplied.9.034026

Title: Enhanced Piezoelectric Response of AlN via CrN Alloying

Journal Article · Mon Mar 26 00:00:00 EDT 2018 · Physical Review Applied

DOI:https://doi.org/10.1103/PhysRevApplied.9.034026· OSTI ID:1433484

Manna, Sukriti ^[1]; Talley, Kevin R. ^[2]; Gorai, Prashun ^[2]; Mangum, John ^[1]; Zakutayev, Andriy ^[3]; Brennecka, Geoff L. ^[1]; Stevanovic, Vladan ^[2]; Ciobanu, Cristian V. ^[1]

Colorado School of Mines, Golden, CO (United States)
Colorado School of Mines, Golden, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States)

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 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 Cr_xAl_1-xN as a prime piezoelectric material for applications such as resonators and acoustic wave generators.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: 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 Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1433484

Alternate ID(s):: OSTI ID: 1429585

Report Number(s):: NREL/JA-5K00-71321; PRAHB2; TRN: US1802538

Journal Information:: Physical Review Applied, Vol. 9, Issue 3; ISSN 2331-7019

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 41 works

Citation information provided by
Web of Science

References (45)

Piezoelectric coefficients and spontaneous polarization of ScAlN Caro, Miguel A.; Zhang, Siyuan; Riekkinen, Tommi Journal of Physics: Condensed Matter, Vol. 27, Issue 24 https://doi.org/10.1088/0953-8984/27/24/245901	journal	May 2015
A MEMS piezoelectric in-plane resonant accelerometer based on aluminum nitride with two-stage microleverage mechanism Wang, Yixiang; Ding, Hong; Le, Xianhao Sensors and Actuators A: Physical, Vol. 254 https://doi.org/10.1016/j.sna.2016.12.019	journal	February 2017
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Influence of Cr-doping on microstructure and piezoelectric response of AlN films Luo, J. T.; Fan, B.; Zeng, F. Journal of Physics D: Applied Physics, Vol. 42, Issue 23 https://doi.org/10.1088/0022-3727/42/23/235406	journal	November 2009
Increased electromechanical coupling in w−ScxAl1−xN Wingqvist, Gunilla; Tasnádi, Ferenc; Zukauskaite, Agne Applied Physics Letters, Vol. 97, Issue 11 https://doi.org/10.1063/1.3489939	journal	September 2010
Advances in piezoelectric thin films for acoustic biosensors, acoustofluidics and lab-on-chip applications Fu, Y. Q.; Luo, J. K.; Nguyen, N. T. Progress in Materials Science, Vol. 89 https://doi.org/10.1016/j.pmatsci.2017.04.006	journal	August 2017
Piezoelectric thin AlN films for bulk acoustic wave (BAW) resonators Loebl, H. P.; Klee, M.; Metzmacher, C. Materials Chemistry and Physics, Vol. 79, Issue 2-3 https://doi.org/10.1016/S0254-0584(02)00252-3	journal	April 2003
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Y _x Al _{1− x} N thin films Žukauskaitė, Agnė; Tholander, Christopher; Palisaitis, Justinas Journal of Physics D: Applied Physics, Vol. 45, Issue 42 https://doi.org/10.1088/0022-3727/45/42/422001	journal	October 2012
Enhanced dielectric and piezoelectric responses in Zn ₁ _-x Mg _x O thin films near the phase separation boundary Kang, Xiaoyu; Shetty, Smitha; Garten, Lauren Applied Physics Letters, Vol. 110, Issue 4 https://doi.org/10.1063/1.4973756	journal	January 2017
Ab initio calculations and experimental study of piezoelectric Y In1−N thin films deposited using reactive magnetron sputter epitaxy Tholander, C.; Birch, J.; Tasnádi, F. Acta Materialia, Vol. 105 https://doi.org/10.1016/j.actamat.2015.11.050	journal	February 2016
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Origin of the Anomalous Piezoelectric Response in Wurtzite ${Sc}_{x} {Al}_{1 - x} N$ Alloys Tasnádi, Ferenc; Alling, Björn; Höglund, Carina Physical Review Letters, Vol. 104, Issue 13 https://doi.org/10.1103/PhysRevLett.104.137601	journal	April 2010
Crystal Structure and Magnetic Properties of Cr-Doped AlN Films with Various Cr Concentrations Endo, Yasushi; Sato, Takanobu; Kawamura, Yoshio MATERIALS TRANSACTIONS, Vol. 48, Issue 3 https://doi.org/10.2320/matertrans.48.465	journal	January 2007
Aluminum nitride piezo-acousto-photonic crystal nanocavity with high quality factors Fan, Linran; Sun, Xiankai; Xiong, Chi Applied Physics Letters, Vol. 102, Issue 15 https://doi.org/10.1063/1.4802250	journal	April 2013
Enhancement of Piezoelectric Response in Scandium Aluminum Nitride Alloy Thin Films Prepared by Dual Reactive Cosputtering Akiyama, Morito; Kamohara, Toshihiro; Kano, Kazuhiko Advanced Materials, Vol. 21, Issue 5 https://doi.org/10.1002/adma.200802611	journal	December 2008
Spontaneous polarization and piezoelectric constants of III-V nitrides Bernardini, Fabio; Fiorentini, Vincenzo; Vanderbilt, David Physical Review B, Vol. 56, Issue 16, p. R10024-R10027 https://doi.org/10.1103/PhysRevB.56.R10024	journal	October 1997
Structure, elastic properties and phase stability of Cr1–xAlxN Mayrhofer, P. H.; Music, D.; Reeswinkel, Th. Acta Materialia, Vol. 56, Issue 11 https://doi.org/10.1016/j.actamat.2008.01.054	journal	June 2008
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Effect of magnetic disorder and strong electron correlations on the thermodynamics of CrN Alling, B.; Marten, T.; Abrikosov, I. A. Physical Review B, Vol. 82, Issue 18 https://doi.org/10.1103/PhysRevB.82.184430	journal	November 2010
Etude cristallographique de Cr _{1− x} V _x N à basse temperature Eddine, M. N.; Bertaut, E. F.; Roubin, M. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 33, Issue 10 https://doi.org/10.1107/S0567740877010164	journal	October 1977
Trade-Offs in Thin Film Solar Cells with Layered Chalcostibite Photovoltaic Absorbers Welch, Adam W.; Baranowski, Lauryn L.; Peng, Haowei Advanced Energy Materials, Vol. 7, Issue 11 https://doi.org/10.1002/aenm.201601935	journal	January 2017
Electromechanical properties of Al _0.9 Sc _0.1 N thin films evaluated at 2.5 GHz film bulk acoustic resonators Matloub, Ramin; Artieda, Alvaro; Sandu, Cosmin Applied Physics Letters, Vol. 99, Issue 9 https://doi.org/10.1063/1.3629773	journal	August 2011
1.05-GHz CMOS oscillator based on lateral- field-excited piezoelectric AlN contour- mode MEMS resonators Zuo, Chengjie; Der Spiegel, Jan Van; Piazza, Gianluca IEEE Transactions on Ultrasonics, Ferroelectrics, and Frequency Control, Vol. 57, Issue 1 https://doi.org/10.1109/TUFFC.1382	journal	January 2010
Cavity piezooptomechanics: Piezoelectrically excited, optically transduced optomechanical resonators Xiong, Chi; Fan, Linran; Sun, Xiankai Applied Physics Letters, Vol. 102, Issue 2 https://doi.org/10.1063/1.4788724	journal	January 2013
Tuning the piezoelectric and mechanical properties of the AlN system via alloying with YN and BN Manna, Sukriti; Brennecka, Geoff L.; Stevanović, Vladan Journal of Applied Physics, Vol. 122, Issue 10 https://doi.org/10.1063/1.4993254	journal	September 2017
Recent Progress in Materials Issues for Piezoelectric MEMS Muralt, Paul Journal of the American Ceramic Society, Vol. 91, Issue 5 https://doi.org/10.1111/j.1551-2916.2008.02421.x	journal	May 2008
Properties of highly Cr-doped AlN Polyakov, A. Y.; Smirnov, N. B.; Govorkov, A. V. Applied Physics Letters, Vol. 85, Issue 18 https://doi.org/10.1063/1.1812845	journal	November 2004
Microstructure and piezoelectric response of YxAl1−xN thin films Mayrhofer, P. M.; Riedl, H.; Euchner, H. Acta Materialia, Vol. 100 https://doi.org/10.1016/j.actamat.2015.08.019	journal	November 2015
Special quasirandom structures Zunger, Alex; Wei, S.-H.; Ferreira, L. G. Physical Review Letters, Vol. 65, Issue 3, p. 353-356 https://doi.org/10.1103/PhysRevLett.65.353	journal	July 1990
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory Gonze, Xavier; Lee, Changyol Physical Review B, Vol. 55, Issue 16 https://doi.org/10.1103/PhysRevB.55.10355	journal	April 1997
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit van de Walle, Axel Calphad, Vol. 33, Issue 2 https://doi.org/10.1016/j.calphad.2008.12.005	journal	June 2009
Wurtzite structure Sc1−xAlxN solid solution films grown by reactive magnetron sputter epitaxy: Structural characterization and first-principles calculations Höglund, Carina; Birch, Jens; Alling, Björn Journal of Applied Physics, Vol. 107, Issue 12 https://doi.org/10.1063/1.3448235	journal	June 2010
Recent progress in simulations of the paramagnetic state of magnetic materials Abrikosov, I. A.; Ponomareva, A. V.; Steneteg, P. Current Opinion in Solid State and Materials Science, Vol. 20, Issue 2 https://doi.org/10.1016/j.cossms.2015.07.003	journal	April 2016
Pressure-dependent stability of cubic and wurtzite phases within the TiN–AlN and CrN–AlN systems Holec, David; Rovere, Florian; Mayrhofer, Paul H. Scripta Materialia, Vol. 62, Issue 6 https://doi.org/10.1016/j.scriptamat.2009.10.040	journal	March 2010
CuSbSe ₂ photovoltaic devices with 3% efficiency Welch, Adam W.; Baranowski, Lauryn L.; Zawadzki, Pawel Applied Physics Express, Vol. 8, Issue 8 https://doi.org/10.7567/APEX.8.082301	journal	July 2015
Efficient stochastic generation of special quasirandom structures van de Walle, A.; Tiwary, P.; de Jong, M. Calphad, Vol. 42 https://doi.org/10.1016/j.calphad.2013.06.006	journal	September 2013
Magnetic, electrical properties, and structure of Cr-AlN and Mn-AlN thin films grown on Si substrates Endo, Y.; Sato, T.; Takita, A. IEEE Transactions on Magnetics, Vol. 41, Issue 10 https://doi.org/10.1109/TMAG.2005.854686	journal	October 2005
Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory Wu, Xifan; Vanderbilt, David; Hamann, D. R. Physical Review B, Vol. 72, Issue 3 https://doi.org/10.1103/PhysRevB.72.035105	journal	July 2005
Vibration energy harvesting with aluminum nitride-based piezoelectric devices Elfrink, R.; Kamel, T. M.; Goedbloed, M. Journal of Micromechanics and Microengineering, Vol. 19, Issue 9 https://doi.org/10.1088/0960-1317/19/9/094005	journal	August 2009
Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction Zhou, Jing; Zhang, Linjuan; Huang, Yu-Cheng Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-15925-2	journal	April 2020
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Advances in piezoelectric thin films for acoustic biosensors, acoustofluidics and lab-on-chip applications Fu, Yq; Luo, Jk; Nguyen, Nt Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.10050	text	January 2017
Cavity piezooptomechanics: piezoelectrically excited, optically transduced optomechanical resonators Xiong, Chi; Fan, Linran; Sun, Xiankai arXiv https://doi.org/10.48550/arxiv.1301.6333	text	January 2013
Systematic treatment of displacements, strains and electric fields in density-functional perturbation theory Wu, Xifan; Vanderbilt, David; Hamann, D. R. arXiv https://doi.org/10.48550/arxiv.cond-mat/0501548	text	January 2005

Cited By (1)

Synthesis of Lanthanum Tungsten Oxynitride Perovskite Thin Films Talley, Kevin R.; Mangum, John; Perkins, Craig L. Advanced Electronic Materials, Vol. 5, Issue 7 https://doi.org/10.1002/aelm.201900214	journal	May 2019

Figures / Tables (11)

Similar Records

Implications of heterostructural alloying for enhanced piezoelectric performance of (Al,Sc)N

Journal Article · Fri Jun 29 00:00:00 EDT 2018 · Physical Review Materials · OSTI ID:1433484

Talley, Kevin R.; Millican, Samantha L.; Mangum, John; +6 more

Wurtzite structure Sc{sub 1-x}Al{sub x}N solid solution films grown by reactive magnetron sputter epitaxy: Structural characterization and first-principles calculations

Journal Article · Tue Jun 15 00:00:00 EDT 2010 · Journal of Applied Physics · OSTI ID:1433484

Hoeglund, Carina; Birch, Jens; Bareno, Javier; +6 more

Synthesis and characterization of 10 nm thick piezoelectric AlN films with high c-axis orientation for miniaturized nanoelectromechanical devices

Journal Article · Mon Jun 23 00:00:00 EDT 2014 · Applied Physics Letters · OSTI ID:1433484

Zaghloul, Usama; Piazza, Gianluca

Related Subjects

36 MATERIALS SCIENCE
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
synthesis
functional materials
density functional theory
physical vapor deposition