Scandium Nitride Research Articles

Effect of oxygen defects on microstructure, optical and vibrational properties of ScN films deposited on MgO substrate from experiment and first principles

We report on the effects of oxygen impurities on the microstructure, surface morphology, optical absorption, and vibrational properties of scandium nitride thin films deposited onto magnesium oxide substrate by reactive magnetron sputtering and under ultrahigh vacuum conditions. Two distinct deposition temperatures of 700°C and 800°C were applied to adjust the level of oxygen contamination. The ScN/MgO(001) thin films have been characterized by various spectroscopic methods, including X-ray diffraction, X-ray photoelectron spectroscopy, atomic force microscopy, Raman spectroscopy, and optical microscopy. The ScN films deposited at the lower temperature of the MgO substrate show higher content of defects, stronger disorientation, a larger concentration of twin domains, and suppressed adatom mobility as compared to layers deposited at the higher temperature. An increase by 2% in the amount of accommodated oxygen results in the increase in the direct energy gap of the ScN films by about 0.13 eV, which follows from the increased concentration of the n-type charge carriers incorporated by oxygen impurities. The observed increase in the absorption edge, i.e., enlargement of the optical band gap can be accounted for the Burstein–Moss effect. Experimental Raman spectra reveal coupling between longitudinal optic phonons and electronic states, which can be described by the Fano-type function with the asymmetry parameter increasing with increased content of oxygen defects. The ab initio Raman spectra of ScN with concentrations of oxygen impurities corresponding to the respective experimental values, obtained within density functional theory, demonstrate that incorporated impurities affect significantly the phonon dynamics via modified force constants, including those at atoms beyond the nearest neighbors of defects. The simulated Raman spectra reflect major features of the experimentally determined spectral patterns enabling better insight into the origin of changes experienced by the oxygen-modified ScN/MgO(001) films.

Analysis of phase stability, elastic, electronic, thermal, and optical properties of Sc1-xYxN via ab initio methods.

Understanding the physical properties of a material is crucial to know its applicability for practical applications. In this study, we investigate the phase stability, elastic, electronic, thermal, and optical properties of the ternary alloying of the scandium and yttrium nitrides (Sc1-xYxN) for different compositions. To do so, we apply a "density functional theory (DFT)" based scheme of calculations named as "full potential (FP) linearized (L) augmented plane wave plus local orbitals (APW + lo) method" realized in the WIEN2k computational package. At first, the phase stability of the investigated compositions of the mentioned alloy is determined. The analysis of our calculations shows that Sc1-xYxN alloy is stable in rock salt crystal structure for all investigated compositions. Next to that, the elastic properties of the rock-salt phase of the studied ternary alloy Sc1-xYxN at all above said compositions were done at the level of "Wu-Cohen generalized gradient approximation (Wu-GGA)" within DFT. However, Trans-Blaha (TB) approximation of the "modified Becke-Johson (mBJ)" potential is also used in combination with Wu-GGA where the thermal properties are calculated at the level of the "quasi-harmonic Debye model." The obtained results for the absorption coefficients, and optical bandgap, represent that the title alloy may be a suitable candidate for the applications in optoelectronic devices.

Aluminum scandium nitride thin-film bulk acoustic resonators for 5G wideband applications

Bulk acoustic wave (BAW) filters have been extensively used in consumer products for mobile communication systems due to their high performance and standard complementary metal-oxide-semiconductor (CMOS) compatible integration process. However, it is challenging for a traditional aluminum nitride (AlN)-based BAW filter to meet several allocated 5G bands with more than a 5% fractional bandwidth via an acoustic-only approach. In this work, we propose an Al0.8Sc0.2N-based film bulk acoustic wave resonator (FBAR) for the design of radio frequency (RF) filters. By taking advantage of a high-quality Al0.8Sc0.2N thin film, the fabricated resonators demonstrate a large Keff2 of 14.5% and an excellent figure of merit (FOM) up to 62. The temperature coefficient of frequency (TCF) of the proposed resonator is measured to be −19.2 ppm/°C, indicating excellent temperature stability. The fabricated filter has a center frequency of 4.24 GHz, a −3 dB bandwidth of 215 MHz, a small insertion loss (IL) of 1.881 dB, and a rejection >32 dB. This work paves the way for the realization of wideband acoustic filters operating in the 5G band.

Lorentz-force gyrator based on AlScN piezoelectric thin film

This paper reports a chip-scale radio frequency Lorentz-force gyrator based on an aluminum scandium nitride (Al0.7Sc0.3N) thin film. The two-port gyrator, which is essentially a lateral overtone bulk acoustic resonator, consists of a planar coil for Lorentz-force transduction and two top-bottom electrode pairs for piezoelectric transduction. The non-reciprocity is generated by the phase transition in the Lorentz-force coupling when an external vertical magnetic field is applied. The Lorentz-force gyrators based on both AlN and Al0.7Sc0.3N thin films demonstrate good non-reciprocity, i.e., the 180° phase difference, at approximately 517 and 388 MHz, respectively. Thanks to larger piezoelectric constants, the Al0.7Sc0.3N gyrator demonstrates easier impedance matching and a wider fractional bandwidth of 6.3% at a magnetic field of 1.65 T compared to 1.3% for an AlN device. Finally, an isolator consisting of the Lorentz-force gyrator and a shunt resistor is demonstrated over 35 dB of isolation and flat unidirectional transmission.

Microwave acoustic studies of materials in diamond anvil cell under high pressure

This paper presents an integrated measuring system combining a diamond anvil cell (DAC) and a high overtone bulk acoustic resonator (HBAR) operating at the microwave frequency band as 2.8–8.8 GHz. We have studied several metallic (W, Zr) and semiconductor (Si) samples under pressure up to ∼16 GPa. As an HBAR, we have used the “Al/Al0.72Sc0.28N/Mo/(100) diamond” structure utilizing a piezoelectric aluminum–scandium nitride film. We have observed that under pressure, the Q-factor of the HBAR decreases but remains at the value of 2500–3000, which is suitable for our experiments. It is demonstrated that the above system can be used for studying the behavior of various solids under high pressure, the pressure-induced phase transition in Zr, the registration of plastic deformations, and their relaxation in metals. Here, we discussed the phenomenon of an acoustic wave passing through a tungsten layer under a pressure of ∼5.5 GPa. The integrated DAC&HBAR measuring system has demonstrated some practical advantages over known ultrasonic systems combined with the DAC as the possibility of applying a microwave operational frequency, the measurement of a Q-factor change under pressure, and the miniature size of a sensitive HBAR element. The application of the built-in DAC&HBAR system will hopefully allow more accurate studies on materials in the GPa pressure range of a DAC.

Al0.78Sc0.22N Lamb Wave Contour Mode Resonators.

This article presents the lamb wave contour mode resonators (CMRs) based on 22% aluminum scandium nitride (AlScN) thin film with λ of 12-24 [Formula: see text], and operating in [Formula: see text] mode. We report the design, fabrication, and characterization of 500 nm-thick AlScN CMRs, which take advantage of optimized stress control of co-sputtered AlScN thin films and vertical inductively coupled plasma (ICP) etching profile. The experimental results are compared to theoretical predictions by finite element analysis (FEA). All Al 0.78 Sc [Formula: see text] devices show excellent agreement with simulations in piezoelectric coupling using modified AlScN film parameters. The best Al 0.78 Sc [Formula: see text] CMR has achieved an electromechanical coupling coefficient ( kt2) of 5.24% and loaded quality factor ( Q ) of 1219 with an operating frequency at approximately 300 MHz, which exhibits a high Figure-of-Merit (FoM) of 63.88 in piezoelectric microelectromechanical system (MEMS) lamb wave CMR. This article also presents the co-sputtering characteristics of the AlScN thin films under [Formula: see text] gas to achieve low-stress and high-quality piezoelectric materials, and the etching optimization of high concentration Sc doping aluminum nitride (AlN) thin films under Cl2/BCl3/Ar chemistry to obtain record profile angle of 77°, high selectivity of 1:1 with SiO2 hard mask.

Lattice and electronic structure of ScN observed by angle-resolved photoemission spectroscopy measurements

Scandium nitride (ScN) has recently attracted much attention for its potential applications in thermoelectric energy conversion, as a semiconductor in epitaxial metal/semiconductor superlattices, as a substrate for GaN growth, and alloying it with AlN for 5G technology. This study was undertaken to better understand its stoichiometry and electronic structure. ScN (100) single crystals 2 mm thick were grown on a single crystal tungsten (100) substrate by a physical vapor transport method over a temperature range of 1900–2000 °C and a pressure of 20 Torr. The core level spectra of Sc 2p3/2,1/2 and N 1s were obtained by x-ray photoelectron spectroscopy (XPS). The XPS core levels were shifted by 1.1 eV toward higher values as the [Sc]:[N] ratio varied from 1.4 at 1900 °C to ∼1.0 at 2000 °C due to the higher binding energies in stoichiometric ScN. Angle-resolved photoemission spectroscopy measurements confirmed that ScN has an indirect bandgap of ∼1.2 eV.

AlScN-Based SAW Magnetic Field Sensor for Isolated Closed-Loop Hysteretic Current Control of Switched-Mode Power Converters

This letter uses a surface acoustic wave magnetic field sensor for measurement and closed-loop current control of the inductor current in a GaN-based dc-dc power converter. The sensor is based on aluminium scandium nitride thin films with relatively high Sc concentration of 32% and fabricated on low-cost 8-in silicon substrate, with a magnetostrictive FeCoSiB film on top of a SAW delay line. The device has dc and bidirectional current measurement capability (derived from the magnetic flux density around a current trace) and is operated electrically isolated above the current trace. With permanent magnets as magnetic bias, the setup has a usable bidirectional current range of ±5 A. A phase detector IC measures the phase shift between the 296 MHz, 19 dBm input, and 35 dB attenuated output signal of the delay line sensor. The active sensor area has a distance of 2.5 mm from the current trace. In a 1.2 mT bias, the sensor is operated with a sensitivity of 18.28°/mT and bipolar current range of up to ±5 A. The sensor signal is enhanced by an analog filter to compensate the over 1 µs delay from the delay line and readout circuit. Finally, the sensor is used as the input of an analog hysteretic current control loop. The closed-loop current control operation is demonstrated using a 48 V GaN-based half-bridge dc-dc converter with 16 kHz triangular inductor current.

Characterization of Ferroelectric Al0.7Sc0.3N Thin Film on Pt and Mo Electrodes.

In the past decade, aluminum scandium nitride (AlScN) with a high Sc content has shown ferroelectric properties, which provides a new option for CMOS-process-compatible ferroelectric memory, sensors and actuators, as well as tunable devices. In this paper, the ferroelectric properties of grown on different metals were studied. The effect of metal and abnormal orientation grains (AOGs) on ferroelectric properties was observed. A coercive field of approximately 3 MV/cm and a large remanent polarization of more than 100 μC/cm2 were exhibited on the Pt surface. The thin film grown on the Mo metal surface exhibited a large leakage current. We analyzed the leakage current of during polarization with the polarization frequency, and found that the films grown on either Pt or Mo surfaces have large leakage currents at frequencies below 5 kHz. The leakage current decreases significantly as the frequency approaches 10 kHz. The positive up negative down (PUND) measurement was used to obtain the remanent polarization of the films, and it was found that the remanent polarization values were not the same in the positive and negative directions, indicating that the electrode material has an effect on the ferroelectric properties.

Reconfigurable Compute-In-Memory on Field-Programmable Ferroelectric Diodes.

The deluge of sensors and data generating devices has driven a paradigm shift in modern computing from arithmetic-logic centric to data-centric processing. Data-centric processing require innovations at the device level to enable novel compute-in-memory (CIM) operations. A key challenge in the construction of CIM architectures is the conflicting trade-off between the performance and their flexibility for various essential data operations. Here, we present a transistor-free CIM architecture that permits storage, search, and neural network operations on sub-50 nm thick Aluminum Scandium Nitride ferroelectric diodes (FeDs). Our circuit designs and devices can be directly integrated on top of Silicon microprocessors in a scalable process. By leveraging the field-programmability, nonvolatility, and nonlinearity of FeDs, search operations are demonstrated with a cell footprint <0.12 μm2 when projected onto 45 nm node technology. We further demonstrate neural network operations with 4-bit operation using FeDs. Our results highlight FeDs as candidates for efficient and multifunctional CIM platforms.

Investigation of Optimum Deposition Conditions of Radio Frequency Reactive Magnetron Sputtering of Al0.7Sc0.3N Film with Thickness down to 20 nm

AbstractFerroelectric aluminum scandium nitride (Al0.7Sc0.3N) has attracted increasing interest due to its high remanent polarization (Pr, &gt;100 µC cm−2) and coercive field (Ec, &gt;5 MV cm−1). The four radio frequency reactive magnetron sputtering conditions (sputtering power, N2 flow ratio, pressure, and temperature) influence the ferroelectric and material properties of 45 nm‐thick Al0.7Sc0.3N deposited on the TiN/SiO2/Si substrate. Crystallinity is enhanced under the deposition conditions with higher adatom energy but deteriorates when the growth condition increases over the optimum. The well‐crystallized films have (002)‐preferred orientation with the in‐plane compressive stress imposed by the peening effect and thermal stress. The imposed compressive stress increases the c0/a0 value, where c0 and a0 mean the c‐ and a–axis lattice parameters, which eventually increases the Ec of the film. Pr increases with the c0/a0 value, but other factors also influence the change. The films with high oxygen concentration show the wake‐up properties due to the large percentage of domain walls and their depinning. Finally, ferroelectricity is confirmed with films down to a thickness of 20 nm. However, the thinnest film shows a higher Ec and lower Pr. These findings imply the presence of non‐ferroelectric interfacial layers, which induce the depolarization effect.

Al1-xScxN Thin Films at High Temperatures: Sc-Dependent Instability and Anomalous Thermal Expansion.

Ferroelectric thin films of wurtzite-type aluminum scandium nitride (Al1−xScxN) are promising candidates for non-volatile memory applications and high-temperature sensors due to their outstanding functional and thermal stability exceeding most other ferroelectric thin film materials. In this work, the thermal expansion along with the temperature stability and its interrelated effects have been investigated for Al1−xScxN thin films on sapphire Al2O3(0001) with Sc concentrations x (x = 0, 0.09, 0.23, 0.32, 0.40) using in situ X-ray diffraction analyses up to 1100 °C. The selected Al1−xScxN thin films were grown with epitaxial and fiber textured microstructures of high crystal quality, dependent on the choice of growth template, e.g., epitaxial on Al2O3(0001) and fiber texture on Mo(110)/AlN(0001)/Si(100). The presented studies expose an anomalous regime of thermal expansion at high temperatures >~600 °C, which is described as an isotropic expansion of a and c lattice parameters during annealing. The collected high-temperature data suggest differentiation of the observed thermal expansion behavior into defect-coupled intrinsic and oxygen-impurity-coupled extrinsic contributions. In our hypothesis, intrinsic effects are denoted to the thermal activation, migration and curing of defect structures in the material, whereas extrinsic effects describe the interaction of available oxygen species with these activated defect structures. Their interaction is the dominant process at high temperatures >800 °C resulting in the stabilization of larger modifications of the unit cell parameters than under exclusion of oxygen. The described phenomena are relevant for manufacturing and operation of new Al1−xScxN-based devices, e.g., in the fields of high-temperature resistant memory or power electronic applications.

Strain-Engineering of Aluminum Scandium Nitride Films Grown Directly on Silicon by Utilizing a Gradient Seed Layer: Application of 4D-STEM Technique

Strain-Engineering of Aluminum Scandium Nitride Films Grown Directly on Silicon by Utilizing a Gradient Seed Layer: Application of 4D-STEM Technique

Controlling Residual Stress and Suppression of Anomalous Grains in Aluminum Scandium Nitride Films Grown Directly on Silicon

Deposition of Aluminum Scandium Nitride (AlScN) films directly on Silicon at high Sc alloying levels, with controlled stress, and free of anomalous grains (AOGs) is demonstrated using reactive co-sputtering. The average stress and AOG formation consider the Sc alloying range between 20.3 and 36.6 atomic % and for film thicknesses from 400 nm to 1000 nm for 27.3% and 31.7% Sc alloying. The combination of a gradient seed layer and proper process gas mixture is shown to inhibit formation of AOGs in AlScN with up to 36% Sc alloying even when grown directly on Si. It is demonstrated that the total flow can be utilized to control the average film stress across the 20-36% doping range while the process gas mixture primarily impacts the density of AOG formation in the AlScN films. Bulk acoustic wave resonators fabricated from 380 nm and 485 nm thick low stress and AOG free Al <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.68</sub> Sc <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">0.32</sub> N films grown directly on Si demonstrate high frequency operation of 3.6 and 4.8 GHz, high electromechanical coupling >20%, and quality factors in excess of 500. [2021-0252]

A 5.3 GHz Al0.76Sc0.24N Two-Dimensional Resonant Rods Resonator With a kt2 of 23.9%

This work reports on the measured performance of an Aluminum Scandium Nitride (AlScN) Two-Dimensional Resonant Rods resonator (2DRR), fabricated by using a Sc-doping concentration of 24%, characterized by a low off-resonance impedance (~25 Ohm) and exhibiting a record electromechanical coupling coefficient (kt2) of 23.9% for AlScN resonators. In order to achieve such performance, we identified and relied on optimized deposition and etching processes for highly-doped AlScN films, aiming at achieving high crystalline quality, low density of abnormally oriented grains in the 2DRR's active region and sharp lateral sidewalls. Also, the 2DRR's unit-cell has been acoustically engineered to maximize the piezo-generated mechanical energy within each rod and to ensure a low transduction of spurious modes around resonance. Due to its unprecedented kt2, the reported 2DRR opens exciting scenarios towards the development of next generation monolithic integrated radio-frequency (RF) filtering components. In fact, we show that 5th-order 2DRR-based ladder filters with fractional bandwidths (BW) of ~11%, insertion-loss (I.L) values of ~2.5 dB and with >30 dB out-of-band rejections can now be envisioned, paving an unprecedented path towards the development of ultra-wide band (UWB) filters for next-generation Super-High-Frequency (SHF) radio front-ends.

Vertical and Lateral Etch Survey of Ferroelectric AlN/Al1-xScxN in Aqueous KOH Solutions.

Due to their favorable electromechanical properties, such as high sound velocity, low dielectric permittivity and high electromechanical coupling, Aluminum Nitride (AlN) and Aluminum Scandium Nitride (Al1−xScxN) thin films have achieved widespread application in radio frequency (RF) acoustic devices. The resistance to etching at high scandium alloying, however, has inhibited the realization of devices able to exploit the highest electromechanical coupling coefficients. In this work, we investigated the vertical and lateral etch rates of sputtered AlN and Al1−xScxN with Sc concentration x ranging from 0 to 0.42 in aqueous potassium hydroxide (KOH). Etch rates and the sidewall angles were reported at different temperatures and KOH concentrations. We found that the trends of the etch rate were unanimous: while the vertical etch rate decreases with increasing Sc alloying, the lateral etch rate exhibits a V-shaped transition with a minimum etch rate at x = 0.125. By performing an etch on an 800 nm thick Al0.875Sc0.125N film with 10 wt% KOH at 65 °C for 20 min, a vertical sidewall was formed by exploiting the ratio of the planes and planes etch rates. This method does not require preliminary processing and is potentially beneficial for the fabrication of lamb wave resonators (LWRs) or other microelectromechanical systems (MEMS) structures, laser mirrors and Ultraviolet Light-Emitting Diodes (UV-LEDs). It was demonstrated that the sidewall angle tracks the trajectory that follows the of the hexagonal crystal structure when different c/a ratios were considered for elevated Sc alloying levels, which may be used as a convenient tool for structure/composition analysis.

AlScN‐on‐SiC Thin Film Micromachined Resonant Transducers Operating in High‐Temperature Environment up to 600 °C

AbstractThe experimental demonstration of aluminum scandium nitride (AlScN)‐on‐cubic silicon carbide (SiC) heterostructure thin film micromachined resonant transducers operating in a high‐temperature environment up to 600 °C is reported. Macroscopic and microscopic vibrations are investigated through a combination of ultrasensitive laser interferometry techniques and Raman spectroscopy. An average linear temperature coefficient of resonance frequency (TCf) of &lt;1 ppm °C−1 within the temperature range from room temperature to 200 °C, and an average linear TCf of −16 ppm °C−1 between 200 and 600 °C, from the fundamental‐mode resonance of AlScN/SiC circular diaphragm resonator with a thickness of 1.9 µm and diameter of 250 µm, is obtained. Higher‐order modes exhibit much larger TCf, which make them strong candidates as high‐temperature‐tolerant temperature sensors or ultraviolet detectors. Raman spectroscopy indicates that the turning points of the peak positions of the longitudinal optical phonon modes of both 3C‐SiC and AlScN occur in almost the same temperature region where the turnover point of TCf is observed, suggesting that the microscopic vibrations in the crystal lattice and the macroscopic oscillation of the diaphragm are naturally mediated by the residual strain inside the materials at varying temperature.

Polar Semiconducting Scandium Nitride as an Infrared Plasmon and Phonon-Polaritonic Material.

The interaction of light with collective charge oscillations, called plasmon-polariton, and with polar lattice vibrations, called phonon-polariton, are essential for confining light at deep subwavelength dimensions and achieving strong resonances. Traditionally, doped-semiconductors and conducting metal oxides (CMO) are used to achieve plasmon-polaritons in the near-to-mid infrared (IR), while polar dielectrics are utilized for realizing phonon-polaritons in the long-wavelength IR (LWIR) spectral regions. However, demonstrating low-loss plasmon- and phonon-polaritons in one host material will make it attractive for practical applications. Here, we demonstrate high-quality tunable short-wavelength IR (SWIR) plasmon-polariton and LWIR phonon-polariton in complementary metal-oxide-semiconductor compatible group III-V polar semiconducting scandium nitride (ScN) thin films. We achieve both resonances by utilizing n-type (oxygen) and p-type (magnesium) doping in ScN that allows modulation of carrier concentration from 5 × 1018 to 1.6 × 1021 cm-3. Our work enables infrared nanophotonics with an epitaxial group III semiconducting nitride, opening the possibility for practical applications.

Development of Aluminum Scandium Nitride Molecular Dynamics Force Fields with Scalable Multi-Objective Bayesian Optimization

Development of Aluminum Scandium Nitride Molecular Dynamics Force Fields with Scalable Multi-Objective Bayesian Optimization

Growth of Highly c-Axis Oriented AlScN Films on Commercial Substrates.

In this work, we present a method for growing highly c-axis oriented aluminum scandium nitride (AlScN) thin films on (100) silicon (Si), silicon dioxide (SiO2) and epitaxial polysilicon (poly-Si) substrates using a substrate independent approach. The presented method offers great advantages in applications such as piezoelectric thin-film-based surface acoustic wave devices where a metallic seed layer cannot be used. The approach relies on a thin AlN layer to establish a wurtzite nucleation layer for the growth of w-AlScN films. Both AlScN thin film and seed layer AlN are prepared by DC reactive magnetron sputtering process where a Sc concentration of 27% is used throughout this study. The crystal quality of (0002) orientation of Al0.73Sc0.27N films on all three substrates is significantly improved by introducing a 20 nm AlN seed layer. Although AlN has a smaller capacitance than AlScN, limiting the charge stored on the electrode plates, the combined piezoelectric coefficient d33,f with 500 nm AlScN is only slightly reduced by about 4.5% in the presence of the seed layer.