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; Bareño, Javier; Czigány, Zsolt; Persson, Per; Wingqvist, Gunilla; Žukauskaitė, Agnė; Hultman, Lars

doi:10.1063/1.3448235

Cited by 133 publications

(106 citation statements)

References 32 publications

(40 reference statements)

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“…However, for both a=3.2884 Å and a=3.4450 Å the mixing enthalpy is lower than the values obtained in Ref. [9].…”

Section: Phase Stability Calculationscontrasting

confidence: 45%

“…To understand the trend of decreasing mixing energies of ScxAln1-xN alloys with increasing in-plane lattice spacing, we must consider the equilibrium lattice parameters of both the alloys and the competing pure ScN and AlN phases. According to [9], the calculated a-parameter of B4 ScxAl1-xN goes from 3.13 Å (x=0.0) to 3.38 Å (x=0.5) more or less linearly. The calculated lattice a-parameters of the competing pure B4, Bk AlN and B1, B4, as well as Bk ScN phases are presented in Table II.…”

Section: Phase Stability Calculationsmentioning

confidence: 99%

“…The Bk phase is included for the two largest lattice spacings since it is only there that it is competitive with the B4 phase. As a comparison, we are also including ΔHmix of B4-ScxAl1-xN from the previously published ScxAl1-xN study by C. Höglund et al [9], where both c and a parameters were allowed to relax independently for each composition. ΔEmix was positive in all investigated cases, confirming that ScxAl1-xN is metastable with a tendency for phase separation.…”

Section: Phase Stability Calculationsmentioning

confidence: 99%

“…The anomalously large piezoelectric modulus d33 of ScxAl1-xN was proposed to be related to softening of the material caused by a competition between Sc and Al atoms for the bonding coordination of nitrogen, due to a metastable layered hexagonal phase of ScN [7]. Mixing enthalpy calculations indicate that wurtzite phase is favored up to x=0.55-0.56 [8,9]. This suggests that further improvement in application-relevant material properties would be possible by increasing the Sc concentration.…”

Section: Introductionmentioning

confidence: 99%

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Stabilization of wurtzite Sc0.4Al0.6N in pseudomorphic epitaxial Sc Al1−N/In Al1−N superlattices

et al. 2015

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Pseudomorphic stabilization in wurtzite ScxAl1-xN/AlN and ScxAl1-xN/InyAl1-yN superlattices (x=0.2, 0.3, and 0.4; y=0.2-0.72), grown by reactive magnetron sputter epitaxy was investigated. X-ray diffraction and transmission electron microscopy show that in ScxAl1-xN/AlN superlattices the compressive biaxial stresses due to positive lattice mismatch in Sc0.3Al0.7N and Sc0.4Al0.6N lead to the loss of epitaxy, although the structure remains layered.For the negative lattice mismatched In-rich ScxAl1-xN/InyAl1-yN superlattices, a tensile biaxial stress promotes the stabilization of wurtzite ScxAl1-xN even for the highest investigated concentration x=0.4. Ab initio calculations with fixed in-plane lattice parameters show a reduction in mixing energy for wurtzite ScxAl1-xN under tensile stress when x≥0.375 and corroborate the experimental results.

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“…However, for both a=3.2884 Å and a=3.4450 Å the mixing enthalpy is lower than the values obtained in Ref. [9].…”

Section: Phase Stability Calculationscontrasting

confidence: 45%

Section: Phase Stability Calculationsmentioning

confidence: 99%

Section: Phase Stability Calculationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Stabilization of wurtzite Sc0.4Al0.6N in pseudomorphic epitaxial Sc Al1−N/In Al1−N superlattices

et al. 2015

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“…For the (S)TEM-EDX measurements, a ~3 Å electron probe was used. [25,26], the presented alloys display considerably higher mixing enthalpies. Since Sc and Y share a similar electronic bonding behaviour, the larger volume difference between YN and AlN as compared to that between ScN and AlN is likely to be the major contributor to this finding.…”

Section: Methodsmentioning

confidence: 86%

Y_xAl_1−xN thin films

Žukauskaitė¹,

Tholander²,

Pališaitis³

et al. 2012

J. Phys. D: Appl. Phys.

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Abstract. Reactive magnetron sputtering was used to deposit Y x Al 1-x N thin films, 0≤x≤0.22, onto Al 2 O 3 (0001) and Si(100) substrates. X-ray diffraction and analytical electron microscopy show that the films are solid solutions. Lattice constants are increasing with Y concentration, in agreement with ab initio calculations. Spectroscopic ellipsometry measurements reveal a band gap decrease from 6.2 eV (x=0) down to 4.5 eV (x=0.22). Theoretical investigations within the special quasirandom structure approach show that the wurtzite structure has the lowest mixing enthalpy for 0≤x≤0.75.

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Nitrides of Non‐Main Group Elements

Höhn

Niewa

2017

Handbook of Solid State Chemistry

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In the last two decades, there has been a renewed interest in the chemistry of nitrides and nitridometalates. Both binary and higher nitridesMxNyhave already featured prominently as refractory materials, corrosion‐ and mechanical wear‐resistant coatings, hard materials, and hard magnets; thin films are used as diffusion barriers in integrated circuits.Whereas research on binary transition metal nitrides is mostly driven by technical and economic interests, the investigation on nitridometalates primarily focuses on exploration with respect to the development of new synthetic strategies and the design of new materials. Within this field of interest, especially the nitride chemistry of rare earth metals is still comparably undeveloped.Chemical bonding in binary nitrides varies from primarily salt‐like via covalent to metallic, whereas nitridometalates are best described as containing covalent complex anions [MxNy]z−with alkali, alkaline earth, or rare earth metal cations providing electroneutrality.

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Wurtzite structure Sc1−xAlxN solid solution films grown by reactive magnetron sputter epitaxy: Structural characterization and first-principles calculations

Cited by 133 publications

References 32 publications

Stabilization of wurtzite Sc0.4Al0.6N in pseudomorphic epitaxial Sc Al1−N/In Al1−N superlattices

Stabilization of wurtzite Sc0.4Al0.6N in pseudomorphic epitaxial Sc Al1−N/In Al1−N superlattices

Y_xAl_1−xN thin films

Nitrides of Non‐Main Group Elements

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Wurtzite structure Sc1−xAlxN solid solution films grown by reactive magnetron sputter epitaxy: Structural characterization and first-principles calculations

Cited by 133 publications

References 32 publications

Stabilization of wurtzite Sc0.4Al0.6N in pseudomorphic epitaxial Sc Al1−N/In Al1−N superlattices

Stabilization of wurtzite Sc0.4Al0.6N in pseudomorphic epitaxial Sc Al1−N/In Al1−N superlattices

YxAl1−xN thin films

Nitrides of Non‐Main Group Elements

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Y_xAl_1−xN thin films