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1. Molecular dynamics simulations on ferroelectricity of AlN thin films

   https://doi.org/10.1111/jace.20063  

   Deng, Binghui; Shi, Jian; Shi, Yunfeng (August 2024, Journal of the American Ceramic Society)

   Abstract The recent realization of ferroelectricity in scandium‐ and boron‐substituted AlN thin films has spurred tremendous research interests. Here we established a molecular dynamics simulation framework to model the ferroelectricity of AlN thin films. Through reparameterization of Vashishta potential for AlN, the coercive field strength and the AlN polarization were found to be close to experimental values. Furthermore, we examined the effects of film thickness, temperature, in‐plane strain on polarization‐electric field hysteresis loop, and the thickness‐dependent Curie temperature. Lastly, we incorporated electrodes towards atomic‐level modeling of ferroelectric device, by considering the induced charge at the interface between electrodes and ferroelectric film. We found that low dielectric contrast significantly lowers the coercive field for switching AlN. 

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2. Depolarization Field Induced Instability of Polarization States in HfO ₂ Based Ferroelectric FET

   https://doi.org/10.1109/IEDM13553.2020.9372098  

   Wang, Zheng; Islam, Muhammad Mainul; Wang, Panni; Deng, Shan; Yu, Shimeng; Khan, Asif Islam; Ni, Kai (December 2020, 020 IEEE International Electron Devices Meeting (IEDM))

   null (Ed.)

   Doped HfO2 based ferroelectric FET (FeFET) exhibits a greatly improved retention performance compared with its perovskite counterpart due to its large coercive field, which prevents domain flip during retention. In this work, however, through extensive temperature dependent experimental characterization and modeling, we are demonstrating that: 1) with FeFET geometry scaling, the polarization states are no longer stable, but exhibit multi-step degradation and cause reduced sense margin in distinguishable adjacent levels or even eventual memory window collapse; 2) the instability is caused by the temperature activated accumulation of switching probability under depolarization field stress, which could cause domain switching within the retention time at operating temperatures. 

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3. Effect of Substrate-RF on Sub-200 nm Al0.7Sc0.3N Thin Films

   https://doi.org/10.3390/mi13060877  

   Pirro, Michele; Zhao, Xuanyi; Herrera, Bernard; Simeoni, Pietro; Rinaldi, Matteo (June 2022, Micromachines)

   Sc-doped aluminum nitride is emerging as a new piezoelectric material which can substitute undoped aluminum nitride (AlN) in radio-frequency MEMS applications, thanks to its demonstrated enhancement of the piezoelectric coefficients. Furthermore, the recent demonstration of the ferroelectric-switching capability of the material gives AlScN the possibility to integrate memory functionalities in RF components. However, its high-coercive field and high-leakage currents are limiting its applicability. Residual stress, growth on different substrates, and testing-temperature have already been demonstrated as possible knobs to flatten the energy barrier needed for switching, but no investigation has been reported yet on the whole impact on the dielectric and ferroelectric dynamic behavior of a single process parameter. In this context, we analyze the complete spectrum of variations induced by the applied substrate-RF, from deposition characteristics to dielectric and ferroelectric properties, proving its effect on all of the material attributes. In particular, we demonstrate the possibility of engineering the AlScN lattice cell to properly modify leakage, breakdown, and coercive fields, as well as polarization charge, without altering the crystallinity level, making substrate-RF an effective and efficient fabrication knob to ease the limitations the material is facing. 

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4. Room-temperature modulation of microwave conductivity in ferroelectric-gated correlated oxides

   https://doi.org/10.1063/5.0231424  

   Chu, Shizai; Hao, Yifei; Feng, Shaopeng; Hong, Xia; Lai, Keji (October 2024, Applied Physics Letters)

   We report the nonvolatile modulation of microwave conductivity in ferroelectric PbZr0.2Ti0.8O3-gated ultrathin LaNiO3/La0.67Sr0.33MnO3 correlated oxide channel visualized by microwave impedance microscopy. Polarization switching is obtained by applying a tip bias above the coercive voltage of the ferroelectric layer. The microwave conductivity of the correlated channel underneath the up- and down-polarized domains has been quantified by finite-element analysis of the tip-sample admittance. At room temperature, a resistance on/off ratio above 100 between the two polarization states is sustained at frequencies up to 1 GHz, which starts to drop at higher frequencies. The frequence-dependence suggests that the conductance modulation originates from ferroelectric field-effect control of carrier density. The modulation is nonvolatile, remaining stable after 6 months of domain writing. Our work is significant for potential applications of oxide-based ferroelectric field-effect transistors in high-frequency nanoelectronics and spintronics. 

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5. 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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