A complete and self-consistent evaluation of XPS spectra of TiN

Jaeger, Dominik; Patscheider, Jörg

doi:10.1016/j.elspec.2012.10.011

Cited by 196 publications

(109 citation statements)

References 68 publications

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“…2a. This is agreement with the sp hybridization morphology that have been observed experimentally by X Ray Photoelectron Spectroscopy (XPS) [20]. The charge ranges from −57.72x10 −4 up to 57, 72x10 −4 a.u, showing symmetry, continuity and stability.…”

Section: Methodssupporting

confidence: 77%

Influence of Si Atoms Insertion on the Formation of the Ti-Si-N Composite by DFT Simulation

González¹,

Restrepo

Portilla³

et al. 2016

ing.cienc.

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Using Density Functional Theory (DFT) SiN and T iN structures were simulated, in order to study the influence of the silicon atoms insertion in the T iN lattice placed on interstitial and substitutional positions in a face centered cubic (FCC) crystalline lattice. Results showed that the SiN − F CC structure is pseudo-stable; meanwhile the tetragonal structure is stable with ceramic behavior. The T iN − F CC structure is stable with ceramic behavior similar to SiN − T etragonal. 21% silicon atoms insertion in interstitial positions showed high induced deformation, high polarization and Si − N bond formation, indication an amorphous transition that could lead to the production of a material composed from T iN grains or nano-grains embedded in a Si − N amorphous matrix. When 11|Influence of Si Atoms Insertion on the Formation of the Ti-Si-N Composite by DFT Simulation including 21% of silicon atoms, substituting titanium atoms, the distribution showed higher stability that could lead to the formation of different phases of the stoichiometric T i1 −x SixNy compound. Key words: density functional theory; crystalline structure; nano-composite; silicon; thin films; coatings.Influencia de la inserción de átomos de Si en la formación del compuesto Ti-Si-N por simulación DFT ResumenSe simularon estructuras del SiN y TiN utilizando Teoría de Funcionales de Densidad (DFT), con el fin de estudiar la influencia de la inserción de átomos de Si en la estructura del TiN en posiciones intersticiales y sustitucionales de una red cristalina cúbica centrada en las caras (FCC). Los resultados mostraron que la estructura SiN-FCC es pseudo estable, mientras que la estructura tetragonal es estable, con comportamiento cerámico. La estructura del TiN-FCC es estable con un comportamiento cerámico similar al del SiN-tetragonal. La inserción de 21 % de átomos de Si en posiciones intersticiales, el material mostró alta deformación inducida, alta polarización y formación de enlaces Si-N, indicadores de una transición amorfa que podría producir un compuesto formado por granos o nanogranos de TiN embebidos en una matriz amorfa de Si-N. Mientras que al incluir 21 % de Si sustituyendo átomos de Titanio, se observó una distribución más estable, que puede producir diferentes fases del compuesto estequiométrico Ti1-xSixNy.Palabras clave: teoría de funcionales de densidad; estructura cristalina; silicio; películas delgadas; recubrimiento.

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Section: Methodssupporting

confidence: 77%

Influence of Si Atoms Insertion on the Formation of the Ti-Si-N Composite by DFT Simulation

González¹,

Restrepo

Portilla³

et al. 2016

ing.cienc.

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“…For films with x=0.01, three components contribute to the Ti2p 3/2 signal: (i) a peak at 454.8 eV corresponding to Ti-N, (ii) a Ti-N satellite peak at 457.3 eV, and (iii) Ti-O peak at ∼459 eV (Ti-N and Ti-O BE values from [39]). The origin of the satellite feature is widely discussed in the literature and several interpretations have been proposed including: intra-band transitions (shake-up events) [40], decrease in the screening ability of the core-hole remaining after photoionization [41], and structural effects [42]. For films with x>0.01, the Ti-O contribution vanishes, in agreement with the decreasing O level in the films (see Fig.…”

Section: Tisupporting

confidence: 56%

Growth and properties of amorphous Ti–B–Si–N thin films deposited by hybrid HIPIMS/DC-magnetron co-sputtering from TiB2 and Si targets

Fager

Greczyński

Jensen

et al. 2014

Surface and Coatings Technology

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Amorphous nitrides are explored for their homogenous structure and potential use as wear-resistant coatings, beyond their much studied nano-and microcrystalline counterparts. (TiB 2 ) 1−x Si x N thin films were deposited on Si (001) substrates by a hybrid technique of high power impulse magnetron sputtering (HIPIMS) combined with dc magnetron sputtering (DCMS) using TiB 2 and Si targets in a N 2 /Ar atmosphere. By varying the sputtering dc power to the Si target from 200 to 2000 W while keeping the average power to the TiB 2 -target, operated in HIPIMS mode, constant at 4000 W, the Si content in the films increased gradually from x=0.01 to x=0.43. The influence of the Si content on the microstructure, phase constituents, and mechanical properties were systematically investigated. The results show that the microstructure of as-deposited (TiB 2 ) 1−x Si x N films changes from nanocrystalline with 2-4 nm TiN grains for x=0.01 to fully electron diffraction amorphous for x=0.22. With increasing Si content, the hardness of the films increases from 8.5 GPa with x=0.01 to 17.2 GPa with x=0.43.

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“…2t 2g intraband transitions between occupied and unoccupied electron states near the Fermi level (shake-up events). 31,47 The intensity of the Ti 2p satellite features has also been shown to be sensitive to changes induced by Ar ion bombardment (residual point-defect creation, grain refinement, atomic mixing, Ar trapping in interstitial sites, and N loss due to preferential resputtering of lighter elements) as demonstrated by Haasch et al 48 for epitaxial TiN/MgO(001) films grown in-situ, with no air exposure, in an XPS system and then ion-etched with a 3 keV Ar ion beam incident at w ¼ 40…”

Section: A Xps Analyses Of Armentioning

confidence: 99%

Al capping layers for nondestructive x-ray photoelectron spectroscopy analyses of transition-metal nitride thin films

Greczyński¹,

Petrov²,

Greene³

et al. 2015

Journal of Vacuum Science &Amp; Technology A: Vacuum, Surfaces, and Films

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X-ray photoelectron spectroscopy (XPS) compositional analyses of materials that have been air exposed typically require ion etching in order to remove contaminated surface layers. However, the etching step can lead to changes in sample surface and near-surface compositions due to preferential elemental sputter ejection and forward recoil implantation; this is a particular problem for metal/gas compounds and alloys such as nitrides and oxides. Here, the authors use TiN as a model system and compare XPS analysis results from three sets of polycrystalline TiN/Si(001) films deposited by reactive magnetron sputtering in a separate vacuum chamber. The films are either (1) air-exposed for ≤10 min prior to insertion into the ultrahigh-vacuum (UHV) XPS system; (2) air-exposed and subject to ion etching, using different ion energies and beam incidence angles, in the XPS chamber prior to analysis; or (3) Al-capped in-situ in the deposition system prior to air-exposure and loading into the XPS instrument. The authors show that thin, 1.5–6.0 nm, Al capping layers provide effective barriers to oxidation and contamination of TiN surfaces, thus allowing nondestructive acquisition of high-resolution core-level spectra representative of clean samples, and, hence, correct bonding assignments. The Ti 2p and N 1s satellite features, which are sensitive to ion bombardment, exhibit high intensities comparable to those obtained from single-crystal TiN/MgO(001) films grown and analyzed in-situ in a UHV XPS system and there is no indication of Al/TiN interfacial reactions. XPS-determined N/Ti concentrations acquired from Al/TiN samples agree very well with Rutherford backscattering and elastic recoil analysis results while ion-etched air-exposed samples exhibit strong N loss due to preferential resputtering. The intensities and shapes of the Ti 2p and N 1s core level signals from Al/TiN/Si(001) samples do not change following long-term (up to 70 days) exposure to ambient conditions, indicating that the thin Al capping layers provide stable surface passivation without spallation.

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A complete and self-consistent evaluation of XPS spectra of TiN

Cited by 196 publications

References 68 publications

Influence of Si Atoms Insertion on the Formation of the Ti-Si-N Composite by DFT Simulation

Influence of Si Atoms Insertion on the Formation of the Ti-Si-N Composite by DFT Simulation

Growth and properties of amorphous Ti–B–Si–N thin films deposited by hybrid HIPIMS/DC-magnetron co-sputtering from TiB2 and Si targets

Al capping layers for nondestructive x-ray photoelectron spectroscopy analyses of transition-metal nitride thin films

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