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1. Defects and oxygen impurities in ferroelectric wurtzite Al1− x Sc x N alloys

   https://doi.org/10.1063/5.0211892  

   Lee, Cheng-Wei; Din, Naseem Ud; Brennecka, Geoff L; Gorai, Prashun (July 2024, Applied Physics Letters)

   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. 

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2. Engineering the Electronic, Thermoelectric, and Excitonic Properties of Two-Dimensional Group-III Nitrides through Alloying for Optoelectronic Devices (B _1–x Al _x N, Al _1–x Ga _x N, and Ga _1–x In _x N)

   https://doi.org/10.1021/acsami.0c11124  

   Wines, Daniel; Ersan, Fatih; Ataca, Can (October 2020, ACS Applied Materials & Interfaces)

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3. Oxygen Incorporation in the Molecular Beam Epitaxy Growth of Sc _x Ga _1−x N and Sc _x Al _1−x N

   https://doi.org/10.1002/pssb.201900612  

   Casamento, Joseph; Xing, Huili Grace; Jena, Debdeep (January 2020, physica status solidi (b))

   Secondary‐ion mass spectrometry (SIMS) is used to determine impurity concentrations of carbon and oxygen in two scandium‐containing nitride semiconductor multilayer heterostructures: Sc_xGa_1−xN/GaN and Sc_xAl_1−xN/AlN grown by molecular beam epitaxy (MBE). In the Sc_xGa_1−xN/GaN heterostructure grown in metal‐rich conditions on GaN–SiC template substrates with Sc contents up to 28 at%, the oxygen concentration is found to be below 1 × 10¹⁹ cm⁻³, with an increase directly correlated with the scandium content. In the Sc_xAl_1−xN–AlN heterostructure grown in nitrogen‐rich conditions on AlN–Al₂O₃template substrates with Sc contents up to 26 at%, the oxygen concentration is found to be between 10¹⁹and 10²¹ cm⁻³, again directly correlated with the Sc content. The increase in oxygen and carbon takes place during the deposition of scandium‐alloyed layers. 

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4. Phase stability and mechanical properties of Mo _{1- x} N _x with 0 ≤ x ≤ 1

   https://doi.org/10.1063/1.4998686  

   Balasubramanian, Karthik; Huang, Liping; Gall, Daniel (November 2017, Journal of Applied Physics)
5. From prediction to experimental realization of ferroelectric wurtzite Al1− x Gd x N alloys

   https://doi.org/10.1063/5.0251168  

   Lee, Cheng-Wei; Smaha, Rebecca_W; Brennecka, Geoff_L; Haegel, Nancy_M; Gorai, Prashun; Yazawa, Keisuke (February 2025, APL Materials)

   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. 

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