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Wurtzite-structure Sc1-xAlxN solid solution films grown by reactive magnetron sputter epitaxy: structural characterization and first-principles calculations
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
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2010 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 107, no 12, 123515- p.Article in journal (Refereed) Published
Abstract [en]

AlN(0001) was alloyed with ScN with molar fractions up to ~22%, while retaining a singlecrystal wurtzite (w-) structure and with lattice parameters matching calculated values. Material synthesis was realized by magnetron sputter epitaxy of thin films starting from optimal conditions for the formation of w-AlN onto lattice-matched w-AlN seed layers on Al2O3(0001) and MgO(111) substrates. Films with ScN contents between 23% and ~50% exhibit phase separation into nanocrystalline ScN and AlN, while ScN-rich growth conditions yield a transformation to rocksalt-structure Sc1-xAlxN(111) films. The experimental results are analyzed with ion beam analysis, X-ray diffraction, and transmission electron microscopy, together with ab-initio calculations of mixing enthalpies and lattice parameters of solid solutions in wurtzite, rocksalt, and layered hexagonal phases.

Place, publisher, year, edition, pages
American Institute of Physics , 2010. Vol. 107, no 12, 123515- p.
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-56272DOI: 10.1063/1.3448235ISI: 000279993900042OAI: oai:DiVA.org:liu-56272DiVA: diva2:318038
Note
Original Publication: Carina Höglund, Jens Birch, Björn Alling, Javier Bareño, Zsolt Czigány, Per O. Å. Persson, Gunilla Wingqvist, Agne Zukauskaite and Lars Hultman, Wurtzite-structure Sc1-xAlxN solid solution films grown by reactive magnetron sputter epitaxy: structural characterization and first-principles calculations, 2010, Journal of Applied Physics, (107), 12, 123515. http://dx.doi.org/10.1063/1.3448235 Copyright: American Institute of Physics http://www.aip.org/ Available from: 2010-05-06 Created: 2010-05-06 Last updated: 2016-08-31Bibliographically approved
In thesis
1. Growth and Phase Stability Studies of Epitaxial Sc-Al-N and Ti-Al-N Thin Films
Open this publication in new window or tab >>Growth and Phase Stability Studies of Epitaxial Sc-Al-N and Ti-Al-N Thin Films
2010 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

¨This Thesis treats the growth and characterization of ternary transition metal nitride thin films. The aim is to probe deep into the Ti-Al-N system and to explore novel Sc-Al-N compounds. Thin films were epitaxially grown by reactive dual magnetron sputtering from elemental targets onto single-crystal substrates. Ion beam analyses were used for compositional analysis and depth profiling. Different X-ray diffraction techniques were employed, ex situ using Cu radiation and in situ during deposition using synchrotron radiation, to achieve information about phases, texture, and thickness of films, and to follow roughness evolution of layers during and after growth. Transmission electron microscopy was used for overview and lattice imaging, and to obtain lattice structure information by electron diffraction.

In the Sc-Al-N system, the perovskite Sc3AlN was for the first time synthesized as a thin film and in single phase, with a unit cell of 4.40 Å. The hardness was found to be 14.2 GPa, the elastic modulus 21 GPa, and the room temperature resistivity 41.2 μΩcm. Cubic solid solutions of Sc1-xAlxN can be synthesized with AlN molar fraction up to ~60%. Higher AlN contents yield three different epitaxial relations to ScN(111), namely, #1 Sc1-xAlxN(0001) || ScN(111) with Sc1-xAlxN[11210] || ScN[110], #2 Sc1-xAlxN(1011) || ScN(110) with Sc1-xAlxN[1210] || ScN[110], and #3 Sc1-xAlxN(1011) || ScN(113). An in situ deposition and annealing study of cubic Sc0.57Al0.43N films showed volume induced phase separation into ScN and wurtzite structure AlN, via nucleation and growth at the domain boundaries. The first indications for phase separation are visible at 1000 °C, and the topotaxial relationship between the binaries after phase separation is AlN(0001) || ScN(001) and AlN<01ɸ10> || ScN <1ɸ10>. This is compared with Ti1-xAlxN, for which an electronic structure driving force leads to spinodal decomposition into isostructural TiN and AlN already at 800 °C. First principles calculations explain the results on a fundamental physics level. Up to ~22% ScN can under the employed deposition conditions be dissolved into wurtzite Sc1-xAlxN films, while retaining a single-crystal structure and with lattice parameters matching calculated values.

In the Ti-Al-N system, the Ti2AlN phase was synthesized epitaxially by solid state reaction during interdiffusion between sequentially deposited layers of AlN(0001) and Ti(0001). When annealing the sample, N and Al diffused into the Ti layer, forming Ti3AlN(111) at 400 ºC and Ti2AlN(0001) at 500 ºC. The Ti2AlN formation temperature is 175 ºC lower than earlier reported results. Another way of forming Ti2AlN phase is by depositing understoichiometric TiNx at 800 °C onto Al2O3(0001). An epitaxial Ti2Al(O,N) (0001) oxynitride forms close to the interface between film and substrate through a solid state reaction. Ti4AlN3 was, however, not possible to synthesize when depositing films with a Ti:Al:N ratio of 4:1:3 due to competing reactions. A substrate temperature of 600 ºC yielded an irregularly stacked Tin+1AlNn layered structure because of the low mobility of Al ad-atoms. An increased temperature led to Al deficiency due to outdiffusion of Al atoms, and formation of the Ti2AlN phase and a Ti1-xAlxN cubic solid solution.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2010. 98 p.
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1314
National Category
Natural Sciences
Identifiers
urn:nbn:se:liu:diva-56274 (URN)978-91-7393-391-9 (ISBN)
Public defence
2010-05-28, Visionen, Hus B, ingång 27, Campus Valla, Linköpings universitet, Linköping, 09:15 (English)
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Available from: 2010-05-06 Created: 2010-05-06 Last updated: 2016-08-31Bibliographically approved

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Höglund, CarinaBirch, JensAlling, BjörnBareño, JavierPersson, Per O. Å.Wingqvist, GunillaZukauskaite, AgneHultman, Lars

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