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Fengxia Wei

Publications and source records attributed to Fengxia Wei.

7 recordsLinked to original sources
arXiv2026

Probing mesoscopic nonlocal screening in van der Waals heterostructures with polaritons

Predictive optical modelling of van der Waals (vdW) heterostructures is critical for meta-optics, near-field photonics and quantum technologies. At their buried interfaces, charge transfer and spatially extended screening challenge local descriptions based on layer-by-layer stacking of fixed permittivity tensors. However, such nonlocal corrections have been established mainly for plasmonic systems at {\aa}ngstr\"om-nanometre scales and are often assumed negligible on optical-wavelength scales. Here we challenge this view by uncovering a mesoscopic nonlocal screening regime, extending up to ~140 nm, at buried charge-transfer interfaces in transition-metal dichalcogenide/{\alpha}-molybdenum trioxide (TMDC/{\alpha}-MoO3) phonon-polaritonic heterostructures. Using phonon polaritons as an ultrasensitive probe, we quantify charge transfer from polariton-wavelength shifts and find a thickness-independent saturated response as {\alpha}-MoO3 is thinned. Rather than merely complicating optical modelling, this nonlocal saturation turns a design-level correction into an opportunity by yielding a transferable cross-material metric. Across more than 120 devices, this metric scales linearly with the work-function difference between the TMDC and {\alpha}-MoO3. We further identify a lattice-mismatch-set energy threshold for charge transfer, revising Anderson-type band alignment for vdW interfaces.

physics.optics↗
arXiv2025

Data-Driven Design-Test-Make-Analyze Paradigm for Inorganic Crystals: Ultrafast Synthesis of Ternary Oxides

Data-driven methodologies hold the promise of revolutionizing inorganic materials discovery, but they often face challenges due to discrepancies between theoretical predictions and experimental validation. In this work, we present an end-to-end discovery framework that leverages synthesizability, oxidation state probability, and reaction pathway calculations to guide the exploration of transition metal oxide spaces. Two previously unsynthesized target compositions, ZnVO3 and YMoO3, passed preliminary computational evaluation and were considered for ultrafast synthesis. Comprehensive structural and compositional analysis confirmed the successful synthesis ZnVO3 in a partially disordered spinel structure, validated via Density Functional Theory (DFT). Exploration of YMoO3 led to YMoO3-x with elemental composition close to 1:1:3; the structure was subsequently identified to be Y4Mo4O11 through micro-electron diffraction (microED) analysis. Our framework effectively integrates multi-aspect physics-based filtration with in-depth characterization, demonstrating the feasibility of designing, testing, synthesizing, and analyzing (DTMA) novel material candidates, marking a significant advancement towards inorganic materials by design.

cond-mat.mtrl-sci↗
arXiv2025

Direct Joule-Heated Non-Equilibrium Synthesis Enables High Performing Thermoelectrics

High-throughput synthesis of bulk inorganic materials is crucial for accelerating functional materials discovery but is hindered by slow, energy-intensive solid-state methods. We introduce Direct Joule-Heated Synthesis (DJS), a rapid, single-step and scalable solid-state synthesis technique achieving a $10^5$-fold speedup and 20,000x energy efficiency improvement over conventional synthesis. DJS enables the synthesis of dense, bulk chalcogenides ($\mathrm{Bi_{0.5}Sb_{1.5}Te_3}$, $\mathrm{AgSbTe_2}$), achieving a zT of 2.3 at 573 K in optimally Cd/Se co-doped $\mathrm{AgSbTe_2}$, one of the highest for polycrystalline materials at this temperature. DJS enables optimal co-doping and rapid, non-equilibrium solidification, producing lamellar microstructures, interfacial regions, and cation-ordered nanodomains that scatter all-scale phonons, achieving ultralow lattice thermal conductivity (~0.2 $W m^{-1} K^{-1}$ at 573 K). DJS establishes a new benchmark for scalable and fast synthesis, accelerating functional material discovery.

cond-mat.mtrl-sci↗
arXiv2024

Exploring material compositions for synthesis using oxidation states

Recent advances in machine learning techniques have made it possible to use high-throughput screening to identify novel materials with specific properties. However, the large number of potential candidates produced by these techniques can make it difficult to select the most promising ones. In this study, we develop the oxidation state probability (OSP) method which evaluates ternary compounds based on the probability (the OSP metric) of each element to adopt the required oxidation states for fulfilling charge neutrality. We compare this model with Roost and the Fourier-transformed crystal properties (FTCP)-based synthesizability score. Among the top 1000 systems with the most database entries in Materials Project (MP), more than 500 systems exhibit an attested compound among the top 3 compositions when ranked by the OSP metric. We find that the OSP method shows promising results for certain classes of ternary systems, especially those containing nonmetals, s-block, or transition metals. When applied to the Cu-In-Te ternary system, an interesting system for thermoelectric applications, the OSP method predicted the synthesizability of CuIn$_3$Te$_5$ without prior knowledge, and we have successfully synthesized CuIn$_3$Te$_5$ in experiment. Our method has the potential to accelerate the discovery of novel compounds by providing a guide for experimentalists to easily select the most synthesizable candidates from an arbitrarily large set of possible chemical compositions.

cond-mat.mtrl-sci↗
arXiv2017

Synthesis, Crystal Structure, Magnetic and Electronic Properties of the Caesium-based Transition Metal Halide Cs3Fe2Br9

The diversity of halide materials related to important solar energy systems such as CsPbX3 (X = Cl, Br, I) is explored by introducing the transition metal element Fe. In particular a new compound, Cs3Fe2Br9 (space group P6_3/mmc with a = 7.5427(8) and c = 18.5849(13) Å), has been synthesized and found to contain 0D face-sharing Fe2Br9 octahedral dimers. Unlike its isomorph, Cs3Bi2I9, it is black in color, has a low optical bandgap of 1.65 eV and exhibits antiferromagnetic behavior below TN = 13 K. Density functional theory calculations shed further light on these properties and also predict that the material should have anisotropic transport characteristics.

physics.chem-ph↗
arXiv2016

The Synthesis, Structure and Electronic Properties of a Lead-Free Hybrid Inorganic-Organic Double Perovskite (MA)2KBiCl6 (MA = methylammonium)

In a search for Lead-free materials that could be used as alternatives to the hybrid perovskites,(MA)PbX3, in photovoltaic applications, we have discovered a hybrid double perovskite, (MA)2KBiCl6, which shows striking similarities to the lead analogues. Spectroscopic measurements and nanoindentation studies are combined with density functional calculations to reveal the properties of this interesting system.

cond-mat.mtrl-sci↗