arXiv subjects

Lijun Xu

Publications and source records attributed to Lijun Xu.

7 recordsLinked to original sources

arXiv2026

A Neuroevolution Potential for Gallium Oxide: Accurate and Efficient Modeling of Polymorphism and Swift Heavy-Ion Irradiation

Gallium oxide (Ga2O3) is a wide-bandgap semiconductor with promising applications in high-power and high-frequency electronics. However, its complex polymorphic nature poses substantial challenges for fundamental studies, particularly in understanding phase-transformation behaviors under nonequilibrium conditions. Here, we develop a robust, accurate, and computationally efficient machine-learning interatomic potential (MLIP) for Ga2O3 based on the neuroevolution potential (NEP) framework combined with an energy-dependent weighting strategy. The resulting NEP potential demonstrates clear advantages over the state-of-the-art tabGAP potential with respect to both accuracy and computational efficiency. Furthermore, we introduce a physically process-oriented sampling strategy to systematically augment the training dataset, thereby enhancing the MLIP performance for targeted physical phenomena. As a representative application, a dedicated NEP potential is constructed for swift heavy-ion (SHI) irradiation simulations of \b{eta}-Ga2O3. The simulated results are in quantitative agreement with experimental observations and provide a consistent physical explanation for the reported experimental discrepancies regarding phase transformations in the ion track of \b{eta}-Ga2O3.

cond-mat.mtrl-sci↗

arXiv2025

A ferroelectric junction transistor memory made from switchable van der Waals p-n heterojunctions

Van der Waals (vdW) p-n heterojunctions are important building blocks for advanced electronics and optoelectronics, in which high-quality heterojunctions essentially determine device performances or functionalities. Creating tunable depletion regions with substantially suppressed leakage currents presents huge challenges, but is crucial for heterojunction applications. Here, by using band-aligned p-type SnSe and n-type ferroelectric {\alpha}-In2Se3 as a model, we report near-ideal multifunctional vdW p-n heterojunctions with small reverse leakage currents (0.1 pA) and a desired diode ideality factor (1.95). We realize ferroelectric-tuned band alignment with a giant barrier modulation of 900 meV. Based on such tunable heterojunctions, we propose and demonstrate a fundamental different memory device termed ferroelectric junction field-effect transistor memory, which shows large memory windows (1.8 V), ultrafast speed (100 ns), high operation temperature (393 K), and low cycle-to-cycle variation (2%). Additionally, the reliable synaptic characteristics of these memory devices promise low-power neuromorphic computing. Our work provides a new device platform with switchable memory heterojunctions, applicable to high performance brain-inspired electronics and optoelectronics.

cond-mat.mtrl-sci↗

arXiv2024

Unveiling microstructural damage for leakage current degradation in SiC Schottky diode after heavy ions irradiation under 200 V

Single-event burnout and single-event leakage current (SELC) in SiC power devices induced by heavy ions severely limit their space application, and the underlying mechanism is still unclear. One fundamental problem is lack of high-resolution characterization of radiation damage in the irradiated SiC power devices, which is a crucial indicator of the related mechanism. In this letter, high-resolution transmission electron microscopy (TEM) was used to characterize the radiation damage in the 1437.6 MeV 181Ta-irradiated SiC junction barrier Schottky diode under 200 V. The amorphous radiation damage with about 52 nm in diameter and 121 nm in length at the Schottky metal (Ti)-semiconductor (SiC) interface was observed. More importantly, in the damage site the atomic mixing of Ti, Si, and C was identified by electron energy loss spectroscopy and high-angle annular dark-field scanning TEM. It indicates that the melting of the Ti-SiC interface induced by localized Joule heating is responsible for the amorphization and the formation of titanium silicide, titanium carbide, or ternary phases. These modifications at nanoscale in turn cause the localized degradation of the Schottky contact, resulting in the permanent increase in leakage current. This experimental study provides very valuable clues to thorough understanding of the SELC mechanism in SiC diode.

cond-mat.mtrl-sci↗

arXiv2023

A Multi-frequency Magnetic Particle Spectroscopy System for the Characterization of Magnetic Nanoparticles

Magnetic particle spectroscopy (MPS) is one of the most versatile methods to characterize the magnetic properties of magnetic nanoparticles (MNPs). The excitation magnetic field is one of the most crucial factors that affects the MPS signal of the MNPs. In this study, a multi-frequency MPS system is developed to investigate the MPS signal of MNPs in different ac magnetic fields. The MPS system consists of a multi-channel excitation module for the generation of different-frequency ac magnetic fields and a detection module for the measurement of the magnetic response of the MNPs. The MPS system allows to generate ac magnetic fields with a frequency up to 32.6 kHz and amplitude up to 25 mT. The MPS signals of the MNPs in different ac magnetic fields are measured to systematically evaluate the performance of the multi-frequency MPS system, including the MNP spectra and its dynamic magnetization curve. In addition, the signal-to-noise ratio (SNR) of the MPS system is quantitively assessed with measured MPS signals of a given MNP sample and DI water. Furthermore, a series of MNP samples with different iron concentrations are prepared and measured to evaluate the limit-of-detection (LOD) in terms of iron concentration. The influence of the excitation magnetic field, including frequency and amplitude, is discussed based on the SNRs of the measured harmonics. Experimental results show that the LOD is 2.3 ng in terms of iron.

physics.app-ph↗

arXiv2023

Thermalization Effect in semiconductor Si, and metallic silicide NiSi2, CoSi2 by using Non-Adiabatic Molecular Dynamics Approach

Recently, cold source transistor (CSFET) with steep-slope subthreshold swing (SS) < 60 mV/decade has been proposed to overcome Boltzmann tyranny in its ballistic regime. However the scattering, especially by inelastic scattering may lead serious SS degradation through cold carrier thermalization. In this study, the electronic excitation/relaxation dynamic process is investigated theoretically by virtue of the state-of-the-art nonadiabatic molecular dynamics (NAMD) method, i.e., the mixed quantum-classical NAMD. The mixed quantum-classical NAMD considers both carrier decoherence and detailed balance to calculate the cold carrier thermalization and transfer processes in semiconductor Si, and metallic silicide (NiSi2 and CoSi2). The dependence of the thermalization factor, relaxation time, scattering time and scattering rate on energy level are obtained. The thermalization of carrier gradually increases from low energy to high energy. Partially thermalization from the ground state to reach the thermionic current window is realized with sub-100 $fs$ time scale. Fully thermalization to entail energy region depends on the barrier height sensitively, i.e., the scattering rate decreases exponentially as the energy of the out-scattering state increase. The scattering rate of NiSi2 and CoSi2 is 2 orders of magnitude higher than that of Si, arising from their higher density of states than that in Silicon This study can shed light on the material design for low power tunneling FET as well as the emerging CSFET.

cond-mat.mes-hall↗

arXiv2019

Fine structure of swift heavy ion track in rutile TiO2

We report on the first observation of fine structure of latent tracks in rutile TiO2, which changes from cylinder to dumbbell-shape and then to sandglass-shape as a function of the ion path length. Based on inelastic thermal spike model, we show that Hagen-Poiseuille flow of molten phase produces the hillocks on surface and the void-rich zone near surface after epitaxial recrystallization due to material deficit, while at a deep depth, the lack of efficient outflow and recrystallization result in the absence of tracks. We propose that core-shell duration of transient molten phase induced by swift heavy ion and parabolic distribution of fluid velocity are radial-dependent. Moreover, the various morphologies of tracks are a consequence of the molten phase outflow and recrystallization during rapid cooling down. Our perspective provides a new interpretation in the track formation.

physics.app-ph↗

arXiv2015

Aqueous Proton Transfer Across Single Layer Graphene

Proton transfer across single layer graphene is associated with large computed energy barriers and is therefore thought to be unfavorable at room temperature unless nanoscale holes or dopants are introduced, or a potential bias is applied. Here, we subject single layer graphene supported on fused silica to cycles of high and low pH and show that protons transfer reversibly from the aqueous phase through the graphene to the other side where they undergo acid-base chemistry with the silica hydroxyl groups. After ruling out diffusion through macroscopic pinholes, the protons are found to transfer through rare, naturally occurring atomic defects. Computer simulations reveal low energy barriers of 0.68 to 0.75 eV for aqueous proton transfer across hydroxyl-terminated atomic defects that participate in a Grotthuss-type relay, while pyrylium-like ether terminations shut down proton exchange. Unfavorable energy barriers to helium and hydrogen transfer indicate the transfer process is selective for aqueous protons.

cond-mat.mtrl-sci↗