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Ab initio calculations and experimental study of piezoelectric YxIn1-xN thin films deposited using reactive magnetron sputter epitaxy
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0001-6914-9354
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-2837-3656
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2016 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 105, 199-206 p.Article in journal (Refereed) PublishedText
Abstract [en]

By combining theoretical prediction and experimental verification we investigate the piezoelectric properties of yttrium indium nitride (YxIn1-xN). Ab initio calculations show that the YxIn1-xN wurtzite phase is lowest in energy among relevant alloy structures for 0≤x≤0.5. Reactive magnetron sputter epitaxy was used to prepare thin films with Y content up to x=0.51. The composition dependence of the lattice parameters observed in the grown films is in agreement with that predicted by the theoretical calculations confirming the possibility to synthesize a wurtzite solid solution. An AlN buffer layer greatly improves the crystalline quality and surface morphology of subsequently grown YxIn1-xN films. The piezoelectric response in films with x=0.09 and x=0.14 is observed using piezoresponse force microscopy. Theoretical calculations of the piezoelectric properties predict YxIn1−xN to have comparable piezoelectric properties to ScxAl1-xN.

Place, publisher, year, edition, pages
Elsevier, 2016. Vol. 105, 199-206 p.
Keyword [en]
YInN, Thin films, Sputter deposition, Piezoelectricity, Ab initio calculations
National Category
Condensed Matter Physics Materials Chemistry Inorganic Chemistry Other Materials Engineering Manufacturing, Surface and Joining Technology
Identifiers
URN: urn:nbn:se:liu:diva-125918DOI: 10.1016/j.actamat.2015.11.050ISI: 000370086500023OAI: oai:DiVA.org:liu-125918DiVA: diva2:910063
Available from: 2016-03-08 Created: 2016-03-08 Last updated: 2016-08-31Bibliographically approved
In thesis
1. Piezoelectricity, Phase Stability, and Surface Diffusion in Multicomponent Nitrides
Open this publication in new window or tab >>Piezoelectricity, Phase Stability, and Surface Diffusion in Multicomponent Nitrides
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The last hundred years have been full of scientific discoveries leading to technological advances, such as, computers, smart phones, etc. Most of the advances would not have been possible without new discoveries within the vast field of materials science. The specific area within materials science covered in this thesis is multicomponent nitride alloys, which are commonly used as thin films in industrial applications, e.g., as hard wear-resistant coatings for cutting-tools or as part of intricate electronic components in mobile telecommunication devices. The core of this thesis is towards the fundamental understanding of existing, and the discovery of new, nitride alloys using theoretical tools. Knowledge about the quantum mechanics of the alloys was gained using density functional theory, alloy theory, and thermodynamics investigating piezoelectricity, phase stability, and surface diffusion.

The focus of the piezoelectricity research is on piezoelectric properties of both ordered and disordered nitrides. The exploration of disordered wurtzite nitrides revealed important aspects of the nitride alloying physics and the implications for their piezoelectric response, in addition to the discovery of interesting alloy candidates and their synthesis, e.g., YxIn1-xN. For the ordered nitrides, novel TMZnN2 (TM = Ti, Zr, Hf) structures with high piezoelectric responses have been predicted as stable.

The focus of the piezoelectricity research is on piezoelectric properties of both ordered and disordered nitrides. The exploration of disordered wurtzite nitrides revealed important aspects of the nitride alloying physics and the implications for their piezoelectric response, in addition to the discovery of interesting alloy candidates and their synthesis, e.g., YxIn1-xN. For the ordered nitrides, novel TMZnN2 (TM = Ti, Zr, Hf) structures with high piezoelectric responses have been predicted as stable.

The thermodynamic stability of novel alloys with interesting properties is investigated in order to determine if equilibrium or non-equilibrium synthesis is feasible. The studies consist of ternary phase diagrams of TM-Zn-N, mixing enthalpies for disordered YxAl1-xN and YxIn1-xN that can be used to predict possible synthesis routes and guide experiments. In addition, mixing enthalpies for strained ScxAl1-xN/InyAl1-yN superlattices show that the stability of certain phases and, therefore, the crystalline quality can be improved by modifying in-plane lattice parameters through higher indium content in the InAlN layers.

Surface diffusion is studied because it is an important factor during thin film growth with, for example, physical vapor deposition. It is the main atomic transport mechanism and, thus, governs the structure development of thin films. Specifically, the research is focused on diffusion on the surfaces of disordered alloys, and in particular Ti, Al, and N adatom diffusion on TiN and TiAlN surfaces. The investigations revealed that Ti adatom mobilities are dramatically reduced in the presence of Al in the surface layer on the TiN and Ti0.5Al0.5N(0 0 1) surfaces, while Al adatoms are largely unaffected. Furthermore, the reverse effect is found on the TiN(1 1 1) surface, Al adatom migration is reduced while Ti adatom migration is unaffected. In addition, it is shown that neglecting the magnetic spin polarization of Ti adatoms will locally underestimate the binding energies and the diffusion path, e.g., underestimating the stability of TiN(0 0 1) bulk sites.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2016. 104 p.
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1741
National Category
Condensed Matter Physics Other Materials Engineering Manufacturing, Surface and Joining Technology Other Physics Topics Inorganic Chemistry
Identifiers
urn:nbn:se:liu:diva-125919 (URN)10.3384/diss.diva-125919 (DOI)978-91-7685-836-3 (Print) (ISBN)
Public defence
2016-04-01, Plank, Fysikhuset, Campus Valla, Linköping, 10:15 (English)
Opponent
Supervisors
Funder
Knut and Alice Wallenberg Foundation
Available from: 2016-03-08 Created: 2016-03-08 Last updated: 2016-08-31Bibliographically approved

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The full text will be freely available from 2017-12-25 09:00
Available from 2017-12-25 09:00

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Tholander, ChristopherBirch, JensTasnádi, FerencHultman, LarsPalisaitis, JustinasPersson, Per O AJensen, JensSandström, PerAlling, BjörnZukauskaitè, Agne
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