| 1. |
- Aghda, Soheil Karimi, et al.
(författare)
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Valence electron concentration- and N vacancy-induced elasticity in cubic early transition metal nitrides
- 2023
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Ingår i: Acta Materialia. - : Elsevier. - 1359-6454 .- 1873-2453. ; 255
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Tidskriftsartikel (refereegranskat)abstract
- Motivated by frequently reported deviations from stoichiometry in cubic transition metal nitride (TMNx) thin films, the effect of N-vacancy concentration on the elastic properties of cubic TiNx, ZrNx, VNx, NbNx, and MoNx (0.72 & LE; x & LE; 1.00) is systematically studied by density functional theory (DFT) calculations. The predictions are validated experimentally for VNx (0.77 & LE; x & LE; 0.97). The DFT results indicate that the elastic behavior of the TMNx depends on both the N-vacancy concentration and the valence electron concentration (VEC) of the transition metal: While TiNx and ZrNx exhibit vacancy-induced reductions in elastic modulus, VNx and NbNx show an increase. These trends can be rationalized by considering vacancy-induced changes in elastic anisotropy and bonding. While introduction of N-vacancies in TiNx results in a significant reduction of elastic modulus along all directions and a lower average bond strength of Ti-N, the vacancy-induced reduction in [001] direction of VNx is overcompensated by the higher stiffness along [011] and [111] directions, resulting in a higher average bond strength of V-N. To validate the predicted vacancy-induced changes in elasticity experimentally, close-to-singlecrystal VNx (0.77 & LE; x & LE; 0.97) are grown on MgO(001) substrates. As the N-content is reduced, the relaxed lattice parameter a0, as probed by X-ray diffraction, decreases from 4.128 & ANGS; to 4.096 & ANGS;. This reduction in lattice parameter is accompanied by an anomalous 11% increase in elastic modulus, as determined by nanoindentation. As the experimental data agree with the predictions, the elasticity enhancement in VNx upon N-vacancy formation can be understood based on the concomitant changes in elastic anisotropy and bonding.
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| 2. |
- Ali, Sharafat, Associate Professor, 1976-, et al.
(författare)
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Effect of O/N content on the phase, morphology, and optical properties of titanium oxynitride thin films
- 2023
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Ingår i: Journal of Materials Science. - : Springer. - 0022-2461 .- 1573-4803. ; 58, s. 10975-10985
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Tidskriftsartikel (refereegranskat)abstract
- Phase formation, morphology, and optical properties of Ti(O,N) thin films with varied oxygen-to- nitrogen ration content were investigated. The films were deposited by magnetron sputtering at 500°C on Si(100) and c-plane sapphire substrate. A competition between a NaCl B1 structure TiN1-xOx, a rhombohedral structure Ti2(O1-yNy)3, and an anatase structure Ti(O1-zNz)2 phase was observed. While the N-rich films were composed of a NaCl B1 TiN1-xOx phase, an increase of oxygen in the films yields the growth of rhombohedral Ti2(O1-yNy)3 phase and the oxygen-rich films are comprised of a mixture of the rhombohedral Ti2(O1-yNy)3 phase and anatase Ti(O1-zNz)2 phase. The optical properties of the films were correlated to the phase composition and the observation of abrupt changes in terms of refractive index and absorption coefficient. The oxide film became relatively transparent in the visible range while the addition of nitrogen into films increases the absorption. The oxygen rich-samples have bandgap values below 3.75 eV, which is higher than the value for pure TiO2, and lower than the optical bandgap of pure TiN. The optical properties characterizations revealed the possibility of adjusting the band gap and the absorption coefficient depending on the N-content, because of the phases constituting the films combined with anionic substitution.
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| 3. |
- Alijan Farzad Lahiji, Faezeh
(författare)
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Epitaxy of oxide and nitride thin films grown by magnetron sputtering
- 2023
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Licentiatavhandling (övrigt vetenskapligt/konstnärligt)abstract
- The need for electronic devices with new functionalities has caused research to move in a way to design and utilize materials with high-performance thermoelectricity, widely used in batteries, sensors, and electronic devices. Two-dimensional materials (2D) with unique structures and remarkable properties have been identified to fabricate oxide heteroepitaxy. The growth of heteroepitaxy has been focused on the growth of high-quality films on single crystalline substrates. The preferred orientation and the crystallization of the materials with thin or two-dimensional structures require an understanding of epitaxy. In epitaxial growth, using a specific, well- defined substrate with lattice constants close to that film is decisive in controlling the film orientation with high epitaxial quality. The electrical, optical, magnetic, and structural properties of the film are strongly determined by the texture and its epitaxial alignment. The majority of studies report epitaxial growth on Si and sapphire with different crystallographic orientations. The family of NaCl-structured materials covers a variety of nitrides and oxides broadly used in science and technology that have been epitaxially grown on monocrystalline Si and sapphire (Al2O3). In this thesis, the structure and optical properties of NiO are investigated as functions of oxygen content on Si(100) and c-Al2O3 using pulsed dc reactive magnetron sputtering. It is found that NiO with cubic structure is a single phase with predominant orientation along (111) on both substrates. It is fiber textured on Si(100), while twin domain epitaxy is achieved on c-Al2O3. The growth of two cases of metal oxide and nitride films (NiO and CrN) with rock-salt (NaCl) structure is also demonstrated on r-plane sapphire. It is revealed that the NaCl-structured materials NiO and CrN grow with a tilted orientation relative to the substrate. This characterization and analysis of the epitaxy, crystallography, and growth modes yield a single and identical epitaxial relationship of these two cubic materials on r-plane sapphire, in contrast to earlier studies on NaCl-structured materials on r-plane sapphire, indicating several different orientation relationships. The results advance the understanding of growth modes and unusual epitaxial relationships of two cases of metal oxide and nitride films with rock-salt (NaCl) structure broadly used in science and technology on r-plane sapphire.
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| 4. |
- Alijan Farzad Lahiji, Faezeh, et al.
(författare)
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Growth and optical properties of NiO thin films deposited by pulsed dc reactive magnetron sputtering
- 2023
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Ingår i: Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films. - : A V S AMER INST PHYSICS. - 0734-2101 .- 1520-8559. ; 41:6
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Tidskriftsartikel (refereegranskat)abstract
- NiO thin films with varied oxygen contents are grown on Si(100) and c-Al2O3 at a substrate temperature of 300 degrees C using pulsed dc reactive magnetron sputtering. We characterize the structure and optical properties of NiO changes as functions of the oxygen content. NiO with the cubic structure, single phase, and predominant orientation along (111) is found on both substrates. X-ray diffraction and pole figure analysis further show that NiO on the Si(100) substrate exhibits fiber-textured growth, while twin domain epitaxy was achieved on c-Al2O3, with NiO(111) k Al2O3(0001) and NiO[1 (1) over bar0]k Al2O3[10 (1) over bar0] or NiO[(1) over bar 10]k Al2O3[2 (1) over bar(1) over bar0] epitaxial relationship. The oxygen content in NiO films did not have a significant effect on the refractive index, extinction coefficient, and absorption coefficient. This suggests that the optical properties of NiO films remained unaffected by changes in the oxygen content.
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| 5. |
- Alijan Farzad Lahiji, Faezeh, et al.
(författare)
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Unusual tilted growth and epitaxial relationship of NaCl B1-structured NiO and CrN on r-plane Al2O3
- 2024
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Ingår i: Journal of Applied Physics. - : American Institute of Physics Inc.. - 0021-8979 .- 1089-7550. ; 135:6
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Tidskriftsartikel (refereegranskat)abstract
- Epitaxial NiO and CrN thin films were deposited on a single-crystal Al2O3(11¯02) (r-plane sapphire) using magnetron sputtering. The two materials were intentionally deposited into two different deposition chamber designs and under different conditions (temperature, pressure, gases, and energy of sputtered particles). Despite the differences in the deposition condition and material system, both materials had the same feature with uncommon tilted epitaxial growth. Through an in-depth x-ray diffraction analysis of the NaCl (B1)-structured materials on r-plane sapphire, the full twin domain epitaxial relations were determined and can be described as (110)NaCl(B1)∥(44¯03)Al2O3 and [11¯2]NaCl(B1)∥[1¯1¯20]Al2O3. This relationship differs from the previously observed orientation of (100)NaCl(B1)∥(11¯02)Al2O3 and [100]NaCl(B1)∥[101¯0]Al2O3. These results are of general relevance for the growth of the extended NaCl (B1)-structured cubic material family onto a r-plane sapphire substrate where similar epitaxial growth can be expected.
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| 6. |
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| 7. |
- Burcea, Razvan, et al.
(författare)
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Effect of induced defects on conduction mechanisms of noble-gas-implanted ScN thin films
- 2023
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Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 134:5
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Tidskriftsartikel (refereegranskat)abstract
- Noble-gas implantation was used to introduce defects in n-type degenerate ScN thin films to tailor their transport properties. The electrical resistivity increased significantly with the damage levels created, while the electron mobility decreased regardless of the nature of the ion implanted and their doses. However, the transport property characterizations showed that two types of defects were formed during implantation, named point-like and complex-like defects depending on their temperature stability. The point-like defects changed the electrical conduction mode from metallic-like to semiconducting behavior. In the low temperature range, where both groups of defects were present, the dominant operative conduction mechanism was the variable range hopping conduction mode. Beyond a temperature of about 400 K, the point-like defects started to recover with an activation energy of 90 meV resulting in a decrease in resistivity, independent of the incident ion. The complex-like defects were, therefore, the only remaining group of defects after annealing above 700 K. These latter, thermally stable at least up to 750 K, introduced deep acceptor levels in the bandgap resulting in an increase in the electrical resistivity with higher carrier scattering while keeping the metallic-like behavior of the sample. The generation of both types of defects, as determined by resistivity measurements, appeared to occur through a similar mechanism within a single collision cascade.
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| 8. |
- Burcea, Razvan, et al.
(författare)
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Influence of Generated Defects by Ar Implantation on the Thermoelectric Properties of ScN
- 2022
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Ingår i: ACS Applied Energy Materials. - : American Chemical Society (ACS). - 2574-0962. ; 5:9, s. 11025-11033
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Tidskriftsartikel (refereegranskat)abstract
- Nowadays, making thermoelectric materials more efficient in energy conversion is still a challenge. In this work, to reduce the thermal conductivity and thus improve the overall thermoelectric performances, point and extended defects were generated in epitaxial 111-ScN thin films by implantation using argon ions. The films were investigated by structural, optical, electrical, and thermoelectric characterization methods. The results demonstrated that argon implantation leads to the formation of stable defects (up to 750 K operating temperature). These were identified as interstitial-type defect dusters and argon vacancy complexes. The insertion of these specific defects induces acceptor-type deep levels in the band gap, yielding a reduction in the free-carrier mobility. With a reduced electrical conductivity, the irradiated sample exhibited a higher Seebeck coefficient while maintaining the power factor of the film. The thermal conductivity is strongly reduced from 12 to 3 W.m(-1). K-1 at 300 K, showing the influence of defects in increasing phonon scattering. Subsequent high-temperature annealing at 1573 K leads to the progressive evolution of these defects: the initial dusters of interstitials evolved to the benefit of smaller dusters and the formation of bubbles. Thus, the number of free carriers, the resistivity, and the Seebeck coefficient are almost restored but the mobility of the carriers remains low and a 30% drop in thermal conductivity is still effective (k(total) similar to 8.5 Wm(-1).K-1). This study shows that control defect engineering with defects introduced by irradiation using noble gases in a thermoelectric coating can be an attractive method to enhance the figure of merit of thermoelectric materials.
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| 9. |
- Calamba, Katherine, et al.
(författare)
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Dislocation structure and microstrain evolution during spinodal decomposition of reactive magnetron sputtered heteroepixatial c-(Ti-0.37,Al-0.63)N/c-TiN films grown on MgO(001) and (111) substrates
- 2019
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Ingår i: Journal of Applied Physics. - : AMER INST PHYSICS. - 0021-8979 .- 1089-7550. ; 125:10
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Tidskriftsartikel (refereegranskat)abstract
- Heteroepitaxial c-(Ti-0.37,Al-0.63)N thin films were grown on MgO(001) and MgO(111) substrates using reactive magnetron sputtering. High resolution high-angle annular dark-field scanning transmission electron micrographs show coherency between the film and the substrate. In the as-deposited state, x-ray diffraction reciprocal space maps show a strained epitaxial film. Corresponding geometric phase analysis (GPA) deformation maps show a high stress in the film. At elevated temperature (900 degrees C), the films decompose to form iso-structural coherent c-Al- and c-TiN-rich domains, elongated along the elastically soft amp;lt;100amp;gt; directions. GPA analysis reveals that the c-TiN domains accommodate more dislocations than the c-AlN domains. This is because of the stronger directionality of the covalent bonds in c-AlN compared with c-TiN, making it more favorable for the dislocations to accumulate in c-TiN. The defect structure and strain generation in c-(Ti,Al)N during spinodal decomposition is affected by the chemical bonding state and elastic properties of the segregated domains.
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| 10. |
- Calamba, Katherine, et al.
(författare)
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Growth and high temperature decomposition of epitaxial metastable wurtzite (Ti1-x,Al-x)N(0001) thin films
- 2019
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Ingår i: Thin Solid Films. - : ELSEVIER SCIENCE SA. - 0040-6090 .- 1879-2731. ; 688
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Tidskriftsartikel (refereegranskat)abstract
- The structure, growth, and phase stability of (Ti1-x,Al-x)N films with high Al content were investigated. (Ti1-x,Al-x)N (x= 0.63 and 0.77) thin films were grown on MgO (111) substrates at 700 degrees C using a UHV DC magnetron sputtering system. The (Ti-0.37,Al-0.63)N film is a single crystal with a cubic NaCl (B1) structure while the (T-i0.23,Al-0.77)N film only shows epitaxial growth of the same cubic phase in the first few atomic layers. With increasing film thickness, epitaxial wurtzite (B4) forms. The thin cubic layer and the wurtzite film has an orientation relationship of c-(Ti-0.23,Al-0.77)N(111)[110]parallel to w-(Ti-0.23,Al-0.77)N(0001)[11 (2) over bar0]. Continued deposition results in a gradual break-down of the epitaxial growth. It is replaced by polycrystalline growth of wurtzite columns with a high degree of 0001 texture, separated by a Tienriched cubic phase. In the as-deposited state, c-(Ti-0.27,Al-0.63)N displays a homogeneous chemical distribution while the w-(Ti-0.23,Al-0.77)N has segregated to Al- and Ti-rich domains. Annealing at 900 degrees C resulted in the spinodal decomposition of the metastable c-(Ti-0.27,Al-0.63)N film and formation of coherent elongated c-AlN and cTi-N-rich domains with an average width of 4.5 +/- 0.2 nm while the width of the domains in the w-(Ti-0.23,Al-0.77)N film only marginally increases to 2.8 +/- 0.1 nm. The slower coarsening rate of the wurtzite structure compared to cubic is indicative of a higher thermal stability.
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