| 1. |
- Bakoglidis, Konstantinos D., 1985-
(författare)
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Low Friction and Wear Resistant Carbon Nitride Thin Films for Rolling Components Grown by Magnetron Sputtering
- 2015
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Licentiatavhandling (övrigt vetenskapligt/konstnärligt)abstract
- The scope of this licentiate thesis is the investigation of carbon based thin films suitable for rolling components, especially roller bearings. Carbon and carbon nitride are materials with advantageous tribological properties and high resiliency. Such materials are required in order to withstand the demanding conditions of bearing operation, such as high loads and corrosive environments. A fundamental condition for coated bearings is that the deposition temperature must be striktly limited. Thus, carbon nitride (CNx) thin films were synthesized here at low temperature of 150 oC by different reactive magnetron sputtering techniques, which are mid-frequency magnetron sputtering (MFMS), direct current magnetron sputtering (DCMS), and high power impulse magnetron sputtering (HiPIMS). While DCMS is a very well studied technique for carbon based films, MFMS and HiPIMS are relatively new sputtering techniques for carbon, and especially CNx depositions. Using different magnetron sputtering techniques, different ionization conditions prevail in the chamber during each process and influence the obtained film properties at a great extent. It was found that bias duty cycles and the amount of working gas ions are key parameters and affect the morphology and microstructure as well as the mechanical response of the films. Moreover, different bias voltages, from 20 V up to 120 V were applied during the processes in order to investigate the changes that the different ion energies induce in the film structure.The structural, mechanical and tribological properties of CNx films are also presented in this licentiate thesis. The morphology of CNx films strongly depends on both the deposition technique and ion energy. The special configuration of MFMS mode produces highly homogeneous and dense films even from low applied bias voltages, while in HiPIMS mode high bias voltages above 100 V must be applied in order to produce films with similar structural characteristics. DCMS is also proven as a good technique for homogeneous and dense films. Low bias voltages do not favor homogeneous structures, thus at 20 V all techniques produced films with columnar structures with intercolumnar voids. High bias voltages influence the N incorporation in the films, with the appearance of re-sputtering of N-containing species and a promotion of sp2 bonding configurations with increasing ion energy. Nevertheless, the different deposition mode influences the sp2 content in different ways, with only MFMS showing a clear increase of sp2 content with increasing bias voltage and HiPIMS showing relatively constant sp2 content. The morphology and microstructure of the CNx films affects their mechanical response, with higher ion energies producing harder films. A dependency of hardness and elastic modulus with increasing ion energy was obtained, where for all deposition modes, hardness and elastic modulus increase linearly with increasing bias voltage. Films with hardness as high as 25 GPa were synthesized by MFMS at 120 V , while the softer film yielded a hardness of 7 GPa and was deposited by HiPIMS at 20 V . The elastic recovery of the films differs with increasing ion energies, presenting a correlation with the C sp2 bond content. The highest elastic recovery of 90% was extracted for the film deposited by MFMS at 120 V and is a value similar to the elastic recovery obtained for FL-CNx films. All films developed compressive residual stresses, depending also on the ion energies and the deposition mode used. It is demonstrated that the induced stresses in the films increase when denser and more homogeneous film morphologies are obtained and with higher Ar intercalcation. Low friction coefficients were obtained for all films between 0.05 and 0.07, although the deposition conditions are not detrimental for the development of friction coefficient. The wear resistance of the films was found to be dependent on the morphology and to some extent on the microstructure of the films. Harder, denser, and more homogeneous films have higher wear resistance. Especially, CNx films deposited by MFMS at 120 V present no wear.The tribological characteristics of the surface of the films were also investigated at nanoscale by a new reciprocal wear test. In this wear test, the recording of the track profile is performed in between consecutive test cycles, eliminating also thermal drift. The very low wear of the films deposited by MFMS at 100 V and 120 V revealed that during the wear test a phase transformation on the surface may take place, possibly graphitization. It is also demonstrated the way that the surface characteristics, such as asperities and roughness affects the tribological measurements. Attention is also turned to the presence of large asperities on the film surface and the way they affect the obtained average friction coefficient and tribological measured data.
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| 2. |
- Edström, Daniel
(författare)
-
A theoretical study of mass transport processes on TiN(001) and mechanical properties of TiN- and VN-based ternaries
- 2014
-
Licentiatavhandling (övrigt vetenskapligt/konstnärligt)abstract
- This thesis concerns computer simulations, using classical molecular dynamics, of transport processes related to TiN(001) growth. It is motivated from the challenge to understand transport processes at the atomic scale responsible for crystal and film growth and their different growth modes. Not even the most advanced experimental techniques are capable of resolving the sub ps time and sub-Ångström length-scales required. TiN belongs to an important class of transition metal nitrides, and is chosen here as a model system for such fundamental studies of surface transport. The simulations show that on terraces, Ti adatoms exhibit much higher migration rates than N adatoms. For TiNx complexes, as x increases from 1 to 3, rotation becomes increasingly more prevalent than translation. This leads to surprisingly high mobilities of TiN2 trimers, higher than that of N adatoms. On islands, Ti adatoms experience a significant funneling effect, resulting in short residence times. TiN dimers and TiN2 trimers exhibit surprisingly high diffusivities and residence times even shorter than Ti adatoms. TiN3 trimers, however, are essentially stationary on both terraces and islands and serve as nucleation clusters. Overall, Ti adatoms and TiN2 trimers are the most efficient carriers of Ti and N atoms with and between TiN(001) surface layers. These results indicate that Ti/N flux ratios close to one promote layer-by-layer TiN(001) growth, whereas lower ratios result in surface roughening. Understanding of these phenomena enables experimentalists to tune the growth processes to optimize material properties.In this thesis I also carry out theoretical calculations to investigate the role of configurational order on the metallic sublattice in relation to toughness enhancement. My studies set out from the recent understanding that the toughness of transition metal nitrides can be enhanced by tuning the valence electron concentration. My results show that ordered alloys exhibit lower resistance to shear deformations than disordered alloys, and higher resistance to tensile deformation. The lower resistance to shear deformations is explained by the formation of fully bonding electronic states perpendicular to the applied stress. Using the Pugh-Pettifor criterion, it is shown that while configurational order has an effect on the ductility of the material, this is primarily governed by the valence electron concentration.
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| 3. |
- Ektarawong, Annop
(författare)
-
First-principles study of configurational disorder in icosahedral boron-rich solids
- 2015
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Licentiatavhandling (övrigt vetenskapligt/konstnärligt)abstract
- This thesis is a theoretical study of configurationally disordered icosahedral boronrich solids, in particular boron carbides, using density functional theory and alloy theory. The goal is to resolve discrepancies, regarding the properties of boron carbides, between experiments and previous theoretical calculations which have been a controversial issue in the field of icosahedral boron-rich solids. For instance, B13C2 is observed experimentally to be a semiconductor, meanwhile electronic band structure calculations reveal a metallic character of B13C2 due to its electron deficiency. In B4C, on the other hand, the experimentally observed band gap is unexpectedly smaller, not the usual larger, than that of standard DFT calculations. Another example is given by the existence of a small structural distortion in B4C, as predicted in theoretical calculations, which reduces the crystal symmetry from the experimentally observed rhombohedral (R3m) to the based-centered monoclinic (Cm). Since boron carbide is stable as a single-phase over a broad composition range (~8-20 at.% C), substitution of boron and carbon atoms for one another is conceivable. For this reason, the discrepancies have been speculated in the literature, without a proof, to originate from configurational disorder induced by substitutional defects. However, owing to its complex atomic structure, represented by 12-atom icosahedra and 3-atom intericosahedral chains, a practical alloy theory method for direct calculations of the properties of the relevant configurations of disordered boron carbides, as well as for a thermodynamic assessment of their stability has been missing.In this thesis, a new approach, the superatom-special quasirandom structure (SA-SQS), has been developed. The approach allows one to model configurational disorder in boron carbide, induced by high concentrations of low-energy B/C substitutional defects. B13C2 and B4C are the two stoichiometries, mainly considered in this study, as they are of particular importance and have been in focus in the literature. The results demonstrate that, from thermodynamic considerations, both B13C2 and B4C configurationally disorder at high temperature. In the case of B13C2, the configurational disorder splits off some valence states into the band gap that in turn compensates the electron deficiency in ordered B13C2, thus resulting in a semiconducting character. As for B4C, the configurational disorder eliminates the monoclinic distortion, thus resulting in the restoration of the higher rhombohedral symmetry. Configurational disorder can also account for an excel lent agreement on elastic moduli of boron carbide between theory and experiment. Thus, several of the previous discrepancies between theory and experiments are resolved.Inspired by attempts to enhance the mechanical properties of boron suboxide by fabricating boron suboxide-boron carbide composites, as recently suggested in the literature, the SA-SQS approach is used for modeling mixtures of boron suboxide (B6O) and boron carbide (B13C2), denoted by pseudo-binary (B6O)1–x(B13C2)x alloys. The knowledge of configurational disorder, gained from the previous studies of boron carbide, is applied to model the mixing alloys. By investigating the thermodynamics of mixing between B6O and B13C2, the phase diagram of the (B6O)1–x(B13C2)x alloys is outlined and it reveals the existence of a miscibility gap at all temperatures up to the melting point, indicating the coexistence of B6O-rich and either ordered or disordered B13C2-rich domains in (B6O)1–x(B13C2)x alloys under equilibrium condition. However, a limited intermixing of B6O and B13C2 to form solid solutions at high temperature is predicted, e.g. a solid solution of ~5% B13C2 in B6O and ~20% B6O in B13C2 at 2000 K.
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| 4. |
- Engberg, David
(författare)
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Atom Probe Tomography of TiSiN Thin Films
- 2015
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Licentiatavhandling (övrigt vetenskapligt/konstnärligt)abstract
- This thesis concerns the wear resistant coating TiSiN and the development of the analysis technique atom probe tomography (APT) applied to this materials system. The technique delivers compositional information through time-of-flight mass spectrometry, with sub-nanometer precision in 3D for a small volume of the sample. It is thus a powerful technique for imaging the local distribution of elements in micro and nanostructures. To gain the full benefits of the technique for the materials system in question, I have developed a method that combines APT with isotopic substitution, here demonstrated by substitution of natN with 15N. This alters the time-of-flight of ions with of one or more N and will thereby enable the differentiation of the otherwise inseparable isotopes 14N and 28Si. Signs of small-scale fluctuations in the data led the development of an algorithm needed to properly visualize these fluctuations. A method to identify the best sampling parameter for visualization of small-scale compositional fluctuations was added to an algorithm originally designed to find the best sampling parameters for measuring and visualizing strong compositional variations. With the identified sampling parameters, the nano-scale compositional fluctuations of Si in the metal/metalloid sub-lattice could be visualized. The existence and size of these fluctuations were corroborated by radial distribution functions, a technique independent of the previously determined sampling parameter. The radial distribution function algorithm was also developed further to ease in the interpretation. The number of curves could thereby be reduced by showing elements, rather than single and molecular ions (of which there were several different kinds). The improvement of the algorithm also allowed interpretation of signs regarding the stoichiometry of SiNy. With a combination of analytical transmission electron microscopy and APT we show Si segregation on the nanometer scale in arc-deposited Ti0.92Si0.0815N and Ti0.81Si0.1915N thin films. APT composition maps and proximity histograms generated from Ti-rich domains show that the TiN contain at least ~2 at. % Si for Ti0.92Si0.08N and ~5 at. % Si for Ti0.81Si0.19N, thus confirming the formation of solid solutions. The formation of relatively pure SiNy domains in the Ti0.81Si0.19N films is tied to pockets between microstructured, columnar features in the film. Finer SiNy enrichments seen in APT possibly correspond to tissue layers around TiN crystallites, thus effectively hindering growth of TiN crystallites, causing TiN renucleation and thus explaining the featherlike nanostructure within the columns of these films.
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| 5. |
- Fager, Hanna
(författare)
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Growth and Characterization of Amorphous TiAlSiN and HfAlSiN Thin Films
- 2012
-
Licentiatavhandling (övrigt vetenskapligt/konstnärligt)abstract
- This Thesis explores amorphous transition metal nitrides for cutting tool applications. The aim is to extend the knowledge on amorphous nitride thin lms, to describe the growth process, and to explore ways of characterizing these novel complex materials.Thin lms of Ti-Al-Si-N and Hf-Al-Si-N were fabricated using industrial cathodic arc evaporation and magnetically-unbalanced reactive magnetron sputtering, respectively. The microstructure of the lms was studied using x-ray diraction (XRD) and transmission electron microscopy (TEM), while compositional analysis of the lms was performed by spectroscopic techniques (EDS, SIMS, and RBS). The mechanical properties were investigated by nanoindentation.The Ti-Al-Si-N lms were grown on cemented carbide substrates using Ti-Al-Si compound cathodes in an N2 atmosphere. High Al and Si concentrations in the lms (i.e., 12 at% Si and 18 at% Al) promote renucleation and result in x-ray amorphous lms. High resolution TEM (HRTEM) reveals isolated grains, ~2 nm in size, embedded in an amorphous matrix. Annealing experiments show that the lms are thermally stable up to 900 oC. They exhibit age hardening, with an increase in hardness from 21.9 GPa for as-deposited lms to 31.6 GPa at 1000 oC. At 1100 oC severe out-diusion of Co and W from the substrate occurs, and the lms recrystallize into c-TiN and w-AlN.The single layer Hf-Al-Si-N and multilayer Hf-Al-Si-N/HfN lms were grown on Si(001) substrates from a single Hf0:60Al0:20Si0:20 alloy target in an N2/Ar atmosphere. The composition and nanostructure of the lms was controlled during growth by independently varying the ion energy (Ei) and the ion-to-metal flux ratio (Ji=JMe). With Ji/JMe=8, the nanostructure and composition of the lms changes from x-ray amorphous with a Hf content of 0.6, to an amorphous matrix with encapsulated nanocrystals with 0.66≤Hf≤0.84, to nanocrystalline with 0.96≤Hf≤1.00, when increasing Ei from 15 to 65 eV. Varying Ji=JMe with Ei=13 eV yields electron-diraction amorphous lms at substrate temperatures of 100 oC. Hf-Al-Si-N/HfN multilayers with periods Λ=2-20 nm exhibit enhanced fracture toughness compared to polycrystalline VN, TiN, and Ti0:5Al0:5N reference samples; multilayer hardness values increase from 20 GPa with Λ=20 nm to 27 GPa with Λ=2 nm.̴
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| 6. |
- Fallqvist, Amie
(författare)
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Aberration-Corrected Analytical Electron Microscopy of Transition Metal Nitride and Silicon Nitride Multilayers
- 2013
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Licentiatavhandling (övrigt vetenskapligt/konstnärligt)abstract
- Two multilayer thin films have been studied: TiN/SiNx and ZrN/SiNx. A double-corrected transmission electron microscope (TEM) was utilized for imaging and spectroscopy. Imaging was carried out in scanning mode (STEM) for all samples. Energy dispersive X-ray (EDX) spectrometry was used for chemical mapping of the ZrN/SiNx samples and electron energy loss spectrometry (EELS) for atomic coordination of the nitrogen in the TiN/SiNx samples.In the TiN/SiNx multilayer the structure of the epitaxially stabilized cubic SiNx was investigated. The high-resolution STEM images were compared with image simulations of SiNx in B1 (sodium chloride) and B3 (zinc blende) configurations and were found to be most similar to the B1 configuration. Core-loss EEL spectra were compared with calculated spectra and corroborated a resemblance with the B1 configuration.The ZrN/SiNx multilayers were initially believed to show a similarity to TiN/SiNx but further investigations with STEM showed that the SiNx is amorphous. For samples deposited at 800 °C a SiNx layer thickness ≤6 Å the SiNx forms precipitates at grain boundaries and surface defects of the ZrN resulting in a columnar distribution of the SiNx, which was further revealed by EDX. For such samples the ZrN grows by epitaxial lateral overgrowth. For samples deposited at 800 °C but with a SiNx layer thickness of 6 Å the SiNx starts to form more laterally extending layers and for thicknesses ≥8 Å the SiNx grows into continuous, amorphous layers causing the following ZrN layers to assume a polycrystalline microstructure. The transition from epitaxial ZrN with columnar, amorphous SiNx, to multilayers of polycrystalline ZrN and amorphous SiNx layers appears at an even smaller thickness of SiNx if the deposition temperature is lowered, which is explained by the lowered adatom mobility.
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| 7. |
- Halim, Joseph, 1985-
(författare)
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Synthesis and Characterization of 2D Nanocrystals and Thin Films of Transition Metal Carbides (MXenes)
- 2014
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Licentiatavhandling (övrigt vetenskapligt/konstnärligt)abstract
- Two dimensional (2D) materials have received growing interest because of their unique properties compared to their bulk counterparts. Graphene is the archetype 2D solid, but other materials beyond graphene, such as MoS2 and BN have become potential candidates for several applications. Recently, a new family of 2D materials of early transition metal carbides and carbonitrides (Ti2CTx, Ti3C2Tx, Ti3CNTx, Ta4C3Tx, and more), labelled MXenes, has been discovered, where T stands for the surface-terminating groups.Before the present work, MXenes had only been synthesized in the form of exfoliated and delaminated powders, which is not suitable for electronic applications. In this thesis, I demonstrate the synthesis of MXenes as epitaxial thin films, a more suitable form for electronic and photonic applications. Results show that 2D epitaxial Ti3C2Tx films - produced by HF and NH4HF2 etching of magnetron sputter-grown Ti3AlC2 - exhibit metallic conductive behaviour down to 100 K and are 90% transparent to light in the visible-infrared range. The results from this work may open the door for MXenes as potential candidates for transparent conductive electrodes as well as in electronic, photonic and sensing applications.MXenes have been shown to intercalate cations and molecules between their layers that in turn can alter the surface termination groups. There is therefore a need to study the surface chemistries of synthetized MXenes to be able to study the effect of intercalation as well as altering the surface termination groups on the electronic structure and chemical states of the elements present in MXene layers. X-ray Photoelectron Spectroscopy (XPS) in-depth characterization was used to investigate surface chemistries of Ti3C2Tx and Ti2CTx. This thesis includes the discussion of the effect of Ar+ sputtering and the number of layers on the surface chemistry of MXenes. This study serves as a baseline for chemical modification and tailoring of the surface chemistry groups to potential uses and applications.New MXene phases, Nb2CTx and V2CTx, are shown in this thesis to be produced from HF chemical etching of Nb2AlC and V2AlC powders. Characterization of the produced MXenes was carried out using Scanning Electron Microscopy (SEM), X-Ray Diffraction (XRD), Transmission Electron Microscope (TEM) and XPS. Nb2CTx and V2CTx showed promising performance as electrodes for Li-ion batteries.In this thesis, electrochemical etching was used in an attempt to produce 2D metal carbides (MXene) from their ternary metal carbides, Ti3SiC2, Ti3AlC2 and Ti2AlC MAX phases. MAX phases in the form of highly dense bulk produced by Hot Isostatic Press. Several etching solutions were used such as HF, NaCl and HCl. Unlike the HF chemical etching of MAX phases, which results in MXenes, the electrochemical etching resulted in Carbide Derived Carbon (CDC). Here, I show the characterization of the produced CDC using several techniques such as XRD, TEM, Raman spectroscopy, and XPS. Electrochemical characterization was performed in the form of cyclic voltammetry, which sheds light on the etching mechanism.
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| 8. |
- Höglund, Carina, 1981-
(författare)
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Reactive Magnetron Sputter Deposition and Characterization of Thin Films from the Ti-Al-N and Sc-Al-N Systems
- 2009
-
Licentiatavhandling (övrigt vetenskapligt/konstnärligt)abstract
- This Thesis treats the growth and characterization of ternary transition metal nitride thin films. The aim is to probe deeper into the Ti-Al-N system and to explore the novel Sc-Al-N system. Thin films were epitaxially grown by reactive magnetron sputtering from elemental targets onto single-crystal substrates covered with a seed layer. Elastic recoil detection analysis and Rutherford backscattering spectroscopy 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 identify phases, to obtain information about texture, and to determine the thickness and 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. Film properties were determined using van der Pauw measurements of the electrical resistivity, and nanoindentation for the materials hardness and elastic modulus. The epitaxial Mn+1AXn phase Ti2AlN was synthesized by solid-state reaction during interdiffusion between sequentially deposited layers of (0001)-oriented AlN and Ti thin films. When annealing the sample, N and Al diffused into the Ti, forming Ti3AlN at 400 ºC and Ti2AlN at 500 ºC. The Ti2AlN formation temperature is 175 ºC lower than earlier reported results. Ti4AlN3 thin films were, however, not possible to synthesize when depositing films with a Ti:Al:N ratios of 4:1:3. Substrate temperatures at 600 ºC yielded an irregularly stacked Tin+1AlNn layered structure because of the low mobility of Al adatoms. An increased temperature led, however, to an Al deficiency due to an out diffusion of Al atoms, and formation of Ti2AlN phase and Ti1-xAlxN cubic solid solution. In the Sc-Al-N system the first ternary phase was discovered, namely the perovskite Sc3AlN, with a unit cell of 4.40 Å. Its existence was supported by ab initio calculations of the enthalpy showing that Sc3AlN is thermodynamically stable with respect to the binaries. Sc3AlN thin films were experimentally found to have a hardness of 14.2 GPa, an elastic modulus of 21 GPa, and a room temperature resistivity of 41.2 μΩcm.
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| 9. |
- Junaid, Muhammad
(författare)
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Magnetron Sputter Epitaxy of GaN
- 2011
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Licentiatavhandling (övrigt vetenskapligt/konstnärligt)abstract
- Electronic-grade GaN (0001) epilayers have been grown directly on Al2O3 (0001) substrates by reactive DC-magnetron sputter epitaxy (MSE) from a liquid Ga sputtering target in an Ar/N2 atmosphere. The as-grown GaN epitaxial film exhibit low threading dislocation density on the order of ≤ 1010 cm-2 obtained by transmission electron microscopy and modified Williamson-Hall plot. X-ray rocking curve shows narrow fullwidth at half maximum (FWHM) of 1054 arcsec of the 0002 reflection. A sharp 4 K photoluminescence peak at 3.474 eV with a FWHM of 6.3 meV is attributed to intrinsic GaN band edge emission. The high structural and optical qualities indicate that MSEgrown GaN epilayers can be used for fabricating high-performance devices without the need of any buffer layer. GaN (0001) thin films were grown on Al2O3 substrates by reactive high power impulse magnetron sputtering of liquid Ga targets in a mixed N2/Ar discharge. A combination of x-ray diffraction, electron microscopy, atomic force microscopy, μ-Raman microscopy, photoluminescence, time of flight elastic recoil detection, and cathodoluminescence showed the formation of both relaxed and strained domains in the same films. . While the strained domains form due to ion bombardment during growth. The relaxed domains exhibit superior structural and optical properties comparative to the strained domains, including room temperature luminescence.
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| 10. |
- Kerdsongpanya, Sit
(författare)
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Scandium Nitride Thin Films for Thermoelectrics
- 2012
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Licentiatavhandling (övrigt vetenskapligt/konstnärligt)abstract
- Thermoelectric devices are one of the promising energy harvesting technologies, since they can convert heat (i.e. a temperature gradient) to electricity. This result leads us to use them to harvest waste heat from heat engines or in power plants to generate usable electricity. Moreover, thermoelectric devices can also perform cooling. The conversion process is clean, with no emission of greenhouse gases during the process. However, the converting efficiency of thermoelectrics is very low because of the materials limitations of the thermoelectric figure of merit (ZTm). Thus, there is high demand to maximize the ZTm.I have discovered that ScN has high power factor 2.5 mW/(mK2) at 800 K, due to low metalliclike electrical resistivity (∼3.0 μΩm) with retained relatively large Seebeck coefficient of -86 μV/K. The ScN thin films were grown by reactive dc magnetron sputtering from Sc targets. For ScN, X-ray diffraction, supported by transmission electron microscopy, show that we can obtain epitaxial ScN(111) on Al2O3(0001). We also reported effects on thermoelectric properties of ScN with small changes in the composition with the power factor changing one order of magnitude depending on e.g. oxygen, carbon and fluorine content which were determined by elastic recoil detection analysis. The presence of impurities may influence the electronic density of states or Fermi level (EF) which could yield enhancement of power factor.Therefore, the effects of defects and impurities on the electronic density of states of scandium nitride were investigated using first-principles calculations with general gradient approximation and hybrid functionals for the exchange correlation energy. Our results show that for Sc and N vacancies can introduce asymmetric peaks in the density of states close to the Fermi level. We also find that the N vacancy states are sensitive to total electron concentration of the system due to their possibility for spin polarization. Substitutional point defects shift the Fermi level in the electronic band according to their valence but do not introduce sharp features. The energetics and electronic structure of defect pairs are also studied. By using hybrid functionals, a correct description of the open band gap of scandium nitride is obtained, in contrast to regular general gradient approximation. Our results envisage ways for improving the thermoelectric figure of merit of ScN by electronic structure engineering through stoichiometry tuning and doping.
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