Large piezoelectric response and ferroelectricity in Li and V/Nb/Ta co-doped w-AlN

dc.check.date2021-12-31
dc.check.infoAccess to this article is restricted until 12 months after publication by request of the publisher.en
dc.contributor.authorNoor-A-Alam, Mohammad
dc.contributor.authorOlszewski, Oskar Zbigniew
dc.contributor.authorCampanella, Humberto
dc.contributor.authorNolan, Michael
dc.contributor.funderEuropean Regional Development Funden
dc.contributor.funderScience Foundation Irelanden
dc.date.accessioned2021-05-11T11:54:13Z
dc.date.available2021-05-11T11:54:13Z
dc.date.issued2020-12-31
dc.date.updated2021-05-06T15:45:15Z
dc.description.abstractEnhancement of piezoelectricity in w-AlN is desired for many devices including resonators for next-generation wireless communication systems, sensors, and vibrational energy harvesters. Based on density functional theory, we show that Li and X (X = V, Nb, and Ta) co-doping in 1Li:1X ratio transforms brittle w-AlN crystal to ductile, along with broadening the compositional freedom for significantly enhanced piezoelectric response, promising them to be good alternatives to expensive Sc. Interestingly, these co-doped w-AlN also show quite large spontaneous electric polarization (e.g., about 1 C/m2 for Li0.125X0.125Al0.75N) with the possibility of ferroelectric polarization switching, opening new possibilities in wurtzite nitrides. An increase in piezoelectric stress constant (e33) with a decrease in elastic constant (C33) results in an enhancement of piezoelectric strain constant (d33), which is desired for improving the performance of bulk acoustic wave (BAW) resonators for high-frequency radio frequency (RF) signals. Also, these co-doped w-AlN are potential lead-free piezoelectric materials for energy harvesting and sensors as they improve the longitudinal electromechanical coupling constant (K332), transverse piezoelectric strain constant (d31), and figure of merit (FOM) for power generation. However, the enhancement in K332 is not as pronounced as that in d33 because co-doping increases dielectric constant. The longitudinal acoustic wave velocity (7.09 km/s) of Li0.1875Ta0.1875Al0.625N is quite comparable to that of commercially used piezoelectric LiNbO3 or LiTaO3 in special cuts (about 5−7 km/s) despite the fact that the acoustic wave velocities, important parameters for designing resonators or sensors, decrease with co-doping or Sc concentration.en
dc.description.sponsorshipScience Foundation Ireland (SFI grant number 17/NSFC/5279)en
dc.description.statusPeer revieweden
dc.description.versionAccepted Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationNoor-A-Alam, M., Olszewski, O. Z., Campanella, H. and Nolan, M. (2021) 'Large Piezoelectric Response and Ferroelectricity in Li and V/Nb/Ta Co-Doped w-AlN', ACS Applied Materials & Interfaces, 13(1), pp. 944-954. doi: 10.1021/acsami.0c19620en
dc.identifier.doi10.1021/acsami.0c19620en
dc.identifier.endpage954en
dc.identifier.issn1944-8244
dc.identifier.issued1en
dc.identifier.journaltitleACS Applied Materials & Interfacesen
dc.identifier.startpage944en
dc.identifier.urihttps://hdl.handle.net/10468/11283
dc.identifier.volume13en
dc.language.isoenen
dc.publisherAmerican Chemical Societyen
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI Research Centres/13/RC/2077/IE/CONNECT: The Centre for Future Networks & Communications/en
dc.relation.urihttps://pubs.acs.org/doi/10.1021/acsami.0c19620
dc.rights© 2020 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Applied Materials and Interfaces, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acsami.0c19620en
dc.subjectDFTen
dc.subjectPiezoelectricityen
dc.subjectFerroelectricityen
dc.subjectw-AlNen
dc.subjectNitridesen
dc.subjectDopingen
dc.subjectDensity functional theory (DFT)en
dc.titleLarge piezoelectric response and ferroelectricity in Li and V/Nb/Ta co-doped w-AlNen
dc.typeArticle (peer-reviewed)en
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