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Characteristic electrical transport analysis of textured ferroelectric wurtzite Al1−xHfxN (x = 0.00,  0.07,  0.14,  0.28,  0.42) thin films was performed using temperature-dependent leakage current measurements on Mo/Al1−xHfxN/Mo/SiC capacitors. A unified analysis couples (i) slope-magnitude comparisons against the theoretical forms for conduction mechanisms of Poole–Frenkel, Schottky, and fixed-range hopping, (ii) extractions of effective energy barriers via Arrhenius fits with variable applied E-field when applicable, and (iii) low-field ohmic fits. Low-field response is ohmic for all x, while compositions with increasing x show an increase in the E-field value at which ohmic-to-non-ohmic onset occurs. The unified analysis shows a trend of high-field electrical transport shifting from interface limited (Schottky) to bulk limited (Poole–Frenkel) conduction with increasing x. A resulting conduction mechanism map illustrates this gradual composition-driven change from interface to bulk limited. This is consistent with HfAl acting as deep trap states, though mechanistic details require additional investigation. 

The pseudo-binary alloy (SiC)(AlN) is studied through first-principles random structure sampling and special quasi-random structures. Mechanical and piezoelectric properties of interest for MEMS applications are obtained for the wurtzite phase. 

Wurtzite ferroelectrics (FEs) are promising candidates for next-generation memory and computing devices due to their compatibility with semiconductor processing. However, their adoption is limited by large coercive electric fields (Ec), often approaching the dielectric breakdown field (Eb), raising concerns about energy efficiency and device reliability. The discovery of wurtzite FEs has also been constrained by a narrow chemical design space, with few known examples to date. Ferroelectricity in AlN-based alloys, particularly Al1−xMxN with trivalent M3+ cations, has been a focal point of recent work. Building on studies of co-alloyed AlN for enhanced piezoelectricity, we computationally investigate ferroelectricity in Al1−x(M1,M2)xN alloys, where M12+ and M24+ are non-trivalent cations. Using density functional theory, solid-state nudged elastic band method, and structural analysis, we predict switchable polarization in Al1−x(Mg,Hf)xN. Compared to the prototypical Al1−xScxN, this co-alloy exhibits a more rapid decrease in both the switching barrier and bandgap with increasing x, suggesting a simultaneous reduction in Ec and Eb. This reduction in Ec is attributed to enhanced structural distortions introduced by co-alloying. By using bandgap and distortion as design metrics, we identify several other promising M1–M2 combinations, and highlight Al1−x(Ca,Si)xN as a strong candidate for experimental validation. Our work introduces a co-alloying strategy to access new wurtzite FEs and expands the design space to include earth-abundant elements. 

The 2019 report of ferroelectricity in (Al,Sc)N [Fichtner et al., J. Appl. Phys. 125, 114103 (2019)] broke a long-standing tradition of considering AlN the textbook example of a polar but non-ferroelectric material. Combined with the recent emergence of ferroelectricity in HfO2-based fluorites [Böscke et al., Appl. Phys. Lett. 99, 102903 (2011)], these unexpected discoveries have reinvigorated studies of integrated ferroelectrics, with teams racing to understand the fundamentals and/or deploy these new materials—or, more correctly, attractive new capabilities of old materials—in commercial devices. The five years since the seminal report of ferroelectric (Al,Sc)N [Fichtner et al., J. Appl. Phys. 125, 114103 (2019)] have been particularly exciting, and several aspects of recent advances have already been covered in recent review articles [Jena et al., Jpn. J. Appl. Phys. 58, SC0801 (2019); Wang et al., Appl. Phys. Lett. 124, 150501 (2024); Kim et al., Nat. Nanotechnol. 18, 422–441 (2023); and F. Yang, Adv. Electron. Mater. 11, 2400279 (2024)]. We focus here on how the ferroelectric wurtzites have made the field rethink domain walls and the polarization reversal process—including the very character of spontaneous polarization itself—beyond the classic understanding that was based primarily around perovskite oxides and extended to other chemistries with various caveats. The tetrahedral and highly covalent bonding of AlN along with the correspondingly large bandgap lead to fundamental differences in doping/alloying, defect compensation, and charge distribution when compared to the classic ferroelectric systems; combined with the unipolar symmetry of the wurtzite structure, the result is a class of ferroelectrics that are both familiar and puzzling, with characteristics that seem to be perfectly enabling and simultaneously nonstarters for modern integrated devices. The goal of this review is to (relatively) quickly bring the reader up to speed on the current—at least as of early 2025—understanding of domains and defects in wurtzite ferroelectrics, covering the most relevant work on the fundamental science of these materials as well as some of the most exciting work in early demonstrations of device structures. 

Highly alloyed (Al,Gd)N is of potential interest in a variety of applications, including neutron detection and in devices such as non-volatile memory. Gd has been shown to have very low equilibrium solubility in AlN at room temperature; however, non-equilibrium deposition techniques such as sputtering are able to deposit thin films, which incorporate large amounts of Gd. Here, we characterize a highly-alloyed (Al,Gd)N combinatorial thin film grown by RF sputtering on a GaN substrate, looking for any evidence of chemical or phase segregation or structural disorder in the films. Compositions with between 13% and 32% Gd (on a cation basis) were studied. No evidence was found for chemical or phase segregation in any studied composition. Higher degrees of Gd incorporation led to greater structural disorder in the film and a tendency toward amorphization; however, electron diffraction shows that the film does not become fully amorphous at any of the studied compositions, instead retaining textured local order even at 32% Gd. Electron energy loss spectra suggest that the material retains a locally wurtzite-like tetrahedral bonding environment at all studied compositions. 

AlN-based alloys find widespread application in high-power microelectronics, optoelectronics, and electromechanics. The realization of ferroelectricity in wurtzite AlN-based heterostructural alloys has opened up the possibility of directly integrating ferroelectrics with conventional microelectronics based on tetrahedral semiconductors, such as Si, SiC, and III–Vs, enabling compute-in-memory architectures, high-density data storage, and more. The discovery of AlN-based wurtzite ferroelectrics has been driven to date by chemical intuition and empirical explorations. Here, we demonstrate the computationally-guided discovery and experimental demonstration of new ferroelectric wurtzite Al1−xGdxN alloys. First-principles calculations indicate that the minimum energy pathway for switching changes from a collective to an individual switching process with a lower overall energy barrier, at a rare-earth fraction x with x > 0.10–0.15. Experimentally, ferroelectric switching is observed at room temperature in Al1−xGdxN films with x > 0.12, which strongly supports the switching mechanisms in wurtzite ferroelectrics proposed previously [Lee et al., Sci. Adv. 10, eadl0848 (2024)]. This is also the first demonstration of ferroelectricity in an AlN-based alloy with a magnetic rare-earth element, which could pave the way for additional functionalities such as multiferroicity and opto-ferroelectricity in this exciting class of AlN-based materials. 

Wurtzite $(\mathrm{Al},\mathrm{Sc})\mathrm{N}$ ferroelectrics are attractive for microelectronics applications due to their chemical and structural compatibility with wurtzite semiconductors, such as $\mathrm{Ga}\mathrm{N}$ and $(\mathrm{Al},\mathrm{Ga})\mathrm{N}$ . However, the leakage current in epitaxial stacks reported to date should be reduced for reliable device operation. Here, we demonstrate low leakage current in epitaxial ${\mathrm{Al}}_{0.7}{\mathrm{Sc}}_{0.3}\mathrm{N}$ films on $\mathrm{Ga}\mathrm{N}$ with well-saturated ferroelectric hysteresis loops that are orders of magnitude lower (i.e., 0.07 A ${\mathrm{cm}}^{-2}$ ) than previously reported films (1–19 A ${\mathrm{cm}}^{-2}$ ) having similar or better structural characteristics. We also show that, for these high-quality epitaxial $(\mathrm{Al},\mathrm{Sc})\mathrm{N}$ films, structural quality (edge and screw dislocations), as measured by diffraction techniques, is not the dominant contributor to leakage. Instead, the small leakage in our films is limited by thermionic emission across the interfaces, which is distinct from the large leakage due to trap-mediated bulk transport in the previously reported $(\mathrm{Al},\mathrm{Sc})\mathrm{N}$ films. To support this conclusion, we show that ${\mathrm{Al}}_{0.7}{\mathrm{Sc}}_{0.3}\mathrm{N}$ on lattice-matched ${\mathrm{In}}_{0.18}{\mathrm{Ga}}_{0.82}\mathrm{N}$ buffers with improved structural characteristics but higher interface roughness exhibit increased leakage characteristics. This demonstration of low leakage current in heteroepitaxial $(\mathrm{Al},\mathrm{Sc})\mathrm{N}$ films and understanding of the importance of interface barrier and surface roughness can guide further efforts toward improving the reliability of wurtzite ferroelectric devices. Published by the American Physical Society2025 

III-nitrides and related alloys are widely used for optoelectronics and as acoustic resonators. Ferroelectric wurtzite nitrides are of particular interest because of their potential for direct integration with Si and wide bandgap semiconductors and unique polarization switching characteristics; such interest has taken off since the first report of ferroelectric Al1−xScxN alloys. However, the coercive fields needed to switch polarization are on the order of MV/cm, which are 1–2 orders of magnitude larger than oxide perovskite ferroelectrics. Atomic-scale point defects are known to impact the dielectric properties, including breakdown fields and leakage currents, as well as ferroelectric switching. However, very little is known about the native defects and impurities in Al1−xScxN and their effect on the dielectric and ferroelectric properties. In this study, we use first-principles calculations to determine the formation energetics of native defects and unintentional oxygen incorporation and their effects on the polarization switching barriers in Al1−xScxN alloys. We find that nitrogen vacancies are the dominant native defects, and unintentional oxygen incorporation on the nitrogen site is present in high concentrations. They introduce multiple mid-gap states that can lead to premature dielectric breakdown and increased temperature-activated leakage currents in ferroelectrics. We also find that nitrogen vacancy and substitutional oxygen reduce the switching barrier in Al1−xScxN at low Sc compositions. The effect is minimal or even negative (increases barrier) at higher Sc compositions. Unintentional defects are generally considered to adversely affect ferroelectric properties, but our findings reveal that controlled introduction of point defects by tuning synthesis conditions can instead benefit polarization switching in ferroelectric Al1−xScxN at certain compositions. 

Transition metal dichalcogenides (TMDC) are currently drawing significant interest from the scientific community as 2D materials that have intrinsically semiconducting bandgaps. One additional advantage of TMDCs for discovering and developing materials with novel electronic, electromechanical, or optoelectronic properties is that both layer composition and registry can be readily tailored. To understand how such tailoring can expand the range of properties, here we used density functional theory calculations to determine the electronic structure and piezoelectric properties of bilayer TMDC heterostructures based on MoX2 and WX2, where X can be S, Se, or Te. For identical layers with no misorientation with respect to one another, we find that the registry of the two layers can change the bandgap type (direct vs indirect), as well as its value (by ≈0.25 eV). We report similar conclusions for bilayer heterostructures in which the composition of the two layers is different. Interlayer registry also has a pronounced effect on piezoelectric properties as the piezoelectric coefficients of the two layers either nearly cancel each other or add up to yield enhanced values for the associated TMDC bilayer heterostructures. These results may serve as a guide for enhancing electronic and piezoelectric properties by stacking TMDC layers. 

Wurtzite-type ferroelectrics have drawn increasing attention due to the promise of better performance and integration than traditional oxide ferroelectrics with semiconductors such as Si, SiC, and III-V compounds. However, wurtzite-type ferroelectrics generally require enormous electric fields, approaching breakdown, to reverse their polarization. The underlying switching mechanism(s), especially for multinary compounds and alloys, remains elusive. Here, we examine the switching behaviors in Al_1−xSc_xN alloys and wurtzite-type multinary candidate compounds we recently computationally identified. We find that switching in these tetrahedrally coordinated materials proceeds via a variety of nonpolar intermediate structures and that switching barriers are dominated by the more-electronegative cations. For Al_1−xSc_xN alloys, we find that the switching pathway changes from a collective mechanism to a lower-barrier mechanism enabled by inversion of individual tetrahedra with increased Sc composition. Our findings provide insights for future engineering and realization of wurtzite-type materials and open a door to understanding domain motion.