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Ab initio calculations and experimental study of piezoelectric YxIn1-xN thin films deposited using reactive magnetron sputter epitaxy
Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.ORCID-id: 0000-0001-6914-9354
Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska fakulteten.ORCID-id: 0000-0002-2837-3656
Vise andre og tillknytning
2016 (engelsk)Inngår i: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 105, s. 199-206Artikkel i tidsskrift (Fagfellevurdert) Published
Resurstyp
Text
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.

sted, utgiver, år, opplag, sider
Elsevier, 2016. Vol. 105, s. 199-206
Emneord [en]
YInN, Thin films, Sputter deposition, Piezoelectricity, Ab initio calculations
HSV kategori
Identifikatorer
URN: urn:nbn:se:liu:diva-125918DOI: 10.1016/j.actamat.2015.11.050ISI: 000370086500023OAI: oai:DiVA.org:liu-125918DiVA, id: diva2:910063
Tilgjengelig fra: 2016-03-08 Laget: 2016-03-08 Sist oppdatert: 2017-11-30bibliografisk kontrollert
Inngår i avhandling
1. Piezoelectricity, Phase Stability, and Surface Diffusion in Multicomponent Nitrides
Åpne denne publikasjonen i ny fane eller vindu >>Piezoelectricity, Phase Stability, and Surface Diffusion in Multicomponent Nitrides
2016 (engelsk)Doktoravhandling, med artikler (Annet vitenskapelig)
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.

sted, utgiver, år, opplag, sider
Linköping: Linköping University Electronic Press, 2016. s. 104
Serie
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1741
HSV kategori
Identifikatorer
urn:nbn:se:liu:diva-125919 (URN)10.3384/diss.diva-125919 (DOI)978-91-7685-836-3 (ISBN)
Disputas
2016-04-01, Plank, Fysikhuset, Campus Valla, Linköping, 10:15 (engelsk)
Opponent
Veileder
Forskningsfinansiär
Knut and Alice Wallenberg Foundation
Tilgjengelig fra: 2016-03-08 Laget: 2016-03-08 Sist oppdatert: 2016-08-31bibliografisk kontrollert

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