arXiv subjects

Johanna Rosen

Publications and source records attributed to Johanna Rosen.

11 recordsLinked to original sources

arXiv2026

Data-driven discovery and rapid, direct synthesis of MXenes

MXenes, two-dimensional transition-metal carbides and nitrides, are typically obtained from MAX phases, yet historical reports suggest a broader, largely unexplored chemical space. Here we combine machine-learning-assisted database mining with experiments to uncover overlooked multilayer (ml) MXenes. Screening of repositories reveals a "Treasure Chest" of 38 previously synthesized but unrecognized ml-MXene candidates. Guided by these findings, we rediscover five MXenes using a rapid, scalable self-propagating high-temperature synthesis that requires no sustained external heating and completes within minutes. Inspired by the identified chemistries, we further realize 11 previously unexplored rare-earth-based M2CT2 MXenes (M= Pr, Nd, Sm, Gd, Tb, Ho, and Tm). Experiments and theory reveal semiconducting behavior and diverse magnetic states across this family. Together, these results expand the MXene family and demonstrate a data-driven strategy for accelerating materials discovery through sustainable methods.

cond-mat.mtrl-sci↗

arXiv2026

General and scalable vapor etching and transformation platform for two-dimensional materials

Two-dimensional (2D) nanomaterials derived from non-van der Waals (non-vdW) solids offer exceptional physicochemical properties, yet their synthesis is impeded by intrinsic covalent/metallic bonding and high surface reactivity of the precursors. Here, we report a general vapor-phase etching and transformation platform for producing a library of 36 2D carbides, nitrides, and carbonitrides, exhibiting electrical conductivities spanning six orders of magnitude. Using reactive vapors like hydrogen chloride, we selectively remove A-layers from MAX phases to yield well-defined layers (MXenes), including previously inaccessible semiconducting Hf2CTx. By varying the reactive vapor environment, MXenes can be engineered at X-site and surface-termination site and even be transformed into non-vdW layers such as 2D MAX phases. This general and scalable vapor-phase platform reframes 2D material synthesis, opening new avenues for various applications.

cond-mat.mtrl-sci↗

arXiv2026

Synthesis of Ti2B2Clx MBenes in molten salts from theoretical and experimental perspectives

The unique properties and application possibilities of two-dimensional (2D) materials motivates the exploration of different nanolaminated compounds. Here, by using a molten salt approach, we selectively etch Ti2InB2 with ZnCl2 to produce a multilayer (ml) Ti2B2Clx MBene. Scanning transmission electron microscopy, in combination with energy dispersive X-ray, and electron energy loss spectroscopies show that In atoms are completely removed from the precursor upon etching, being replaced by chlorine surface terminations with a coverage 1.1 < x < 1.4. Further, in situ X-ray diffraction indicates a direct biphasic transformation from Ti2InB2 to ml-MBene, with no signs of intermediate phase formation. A computational framework based on density functional theory further corroborates these experimental observations by showing a negative reaction free energy for the formation of ml-MBene, favourable over all competing processes. In addition, A-element substitution into to the 3D Ti2ZnB2 phase is predicted to be endergonic, consistent with the absence of experimental evidence for its formation. Initial Li-ion battery performance evaluation showed a stable discharge capacity similar or better than MAX phases and other borides. Altogether, the theoretical framework combined with materials synthesis and characterization provides a general approach for 2D materials development, for further expansion of the family of 2D materials.

cond-mat.mtrl-sci↗

arXiv2026

Benchmark Dataset for Catalysis on 2D MXenes

Merging first-principles calculations with machine learning (ML), we aim to accelerate the exploration of catalytic behaviour in novel materials. We focus on two-dimensional (2D) Ti$_2$CT$_y$ MXenes, whose versatile surface chemistry makes them particularly compelling candidates for catalysis. Resolving their composition and structure under realistic conditions exceeds the reach of standard density functional theory (DFT) due to computational cost. To address this challenge, we generate a comprehensive dataset of 50,000 DFT calculations for training and 10,000 for testing, encompassing both Ti$_2$CT$_y$ MXene configurations and molecular systems, along with an additional test dataset with 1000 genuinely new, larger systems to investigate how well models generalise. We train and validate widely used and competitive machine learning interatomic potential (MLIP) models, including EquiformerV2, MACE, MatRIS, and UPET, that accurately predict atomic forces and formation energies -- quantities that DFT must repeatedly compute for structural and catalytic investigations -- for these 2D materials. This combined DFT-ML framework achieves computational acceleration on the order of approximately $1-4 \cdot 10^3$ (on a CPU) while maintaining desired-level accuracy (approximately +/- $10$ meV/A for forces and approximately +/- $1$ meV for per-atom energies), paving the way for more efficient investigations of MXene catalytic behaviour. Moreover, we perform an extensive qualitative evaluation of the trained models, showcasing the importance of comprehensive simulation-based comparison beyond benchmark metrics. The dataset and the trained models with the code are available at https://huggingface.co/datasets/CatalystAnonymous/catalyst_mxenes.

cond-mat.mtrl-sci↗

arXiv2026

Unveiling the Thermal and Aqueous Stability of 1D Lepidocrocite Titania

One dimensional lepidocrocite titanium dioxide filaments are investigated with respect to their thermal and aqueous stability. Structural and phase evolution are examined using in situ heating in vacuum within transmission electron microscopy combined with electron energy loss spectroscopy, and at ambient conditions using Raman spectroscopy. The filaments retain their lepidocrocite structure up to 300 degree and above which localized sintering and amorphization occur at filament overlap junctions. With further heating, the amorphous regions crystallize into anatase, with Raman spectroscopy corroborating the onset of structural disorder. Long term aqueous storage up to 100 days at ambient conditions induces transformation into flake like anatase nanoparticles. This process is strongly suppressed under refrigerated storage, where no structural changes are observed over the same period. These results establish critical thermal and environmental stability thresholds that define operational advantages and limits for emerging applications of 1D lepidocrocite filaments.

cond-mat.mtrl-sci↗

arXiv2025

Defect engineering and effect of vacancy concentration on the electrochemical performance of V-based MXenes

Vacancies play a pivotal role in determining the physical and chemical properties of materials. Introducing vacancies into two-dimensional (2D) materials offers a promising strategy for developing high-performance electrode materials for electrochemical energy storage. Herein, a facile top-down strategy is employed to create V-based MXenes with tunable vacancy concentrations, achieved by designing the precursor (V1-xCrx)2AlC (x=0.05, 0.1, 0.3) MAX phase and precisely controlling the etching process. Systematic investigations reveal that introducing a moderate concentration of Cr-induced vacancies significantly enhances both the capacitance and rate performance of V-based MXenes. Specifically, V1.9CTz achieves a capacitance of 760 F g-1, far exceeding the 420 F g-1 of vacancy-free V2CTz MXene. In contrast, an excessively high vacancy concentration lead to deteriorated electrochemical performance and compromised structural stability. This work illustrates that defect engineering is a powerful approach to tailor the electrochemical properties of MXenes, offering a framework for designing next-generation MXene-based energy storage systems.

cond-mat.mtrl-sci↗

arXiv2025

The 2D Materials Roadmap

Over the past two decades, 2D materials have rapidly evolved into a diverse and expanding family of material platforms. Many members of this materials class have demonstrated their potential to deliver transformative impact on fundamental research and technological applications across different fields. In this roadmap, we provide an overview of the key aspects of 2D material research and development, spanning synthesis, properties and commercial applications. We specifically present roadmaps for high impact 2D materials, including graphene and its derivatives, transition metal dichalcogenides, MXenes as well as their heterostructures and moiré systems. The discussions are organized into thematic sections covering emerging research areas (e.g., twisted electronics, moiré nano-optoelectronics, polaritronics, quantum photonics, and neuromorphic computing), breakthrough applications in key technologies (e.g., 2D transistors, energy storage, electrocatalysis, filtration and separation, thermal management, flexible electronics, sensing, electromagnetic interference shielding, and composites) and other important topics (computational discovery of novel materials, commercialization and standardization). This roadmap focuses on the current research landscape, future challenges and scientific and technological advances required to address, with the intent to provide useful references for promoting the development of 2D materials.

cond-mat.mtrl-sci↗

arXiv2024

Hidden magnetic phases in i-MAX compounds

We uncover a high-field magnetic phase in i-MAX compounds exhibiting a canted antiferromagnetic (AFM) order with unprecedented properties, revealed through NMR and AC susceptibility. Intriguingly, as the atomic number of Rare Earth increases, the transition field of this canted AFM phase grows at the expense of the lower-field AFM state. Our findings point to the complexity of the magnetic structure in i-MAX compounds, demonstrating a non-trivial evolution of their phase diagram while increasing both the atomic number of the Rare Earth element and the external field.

cond-mat.str-el↗

arXiv2022

Yttrium incorporation in Cr2AlC: On the metastable phase formation and decomposition of (Cr,Y)2AlC MAX phase thin films

Herein we report on the synthesis of a metastable (Cr,Y)2AlC MAX phase solid solution by co-sputtering from a composite Cr-Al-C and elemental Y target, at room temperature, followed by annealing. While direct high-temperature synthesis resulted in multiphase films, as evidenced by X-ray diffraction analyses, room temperature depositions, followed by annealing to 760 °C led to the formation of phase pure (Cr,Y)2AlC by diffusion. Higher annealing temperatures caused decomposition of the metastable phase into Cr2AlC, Y5Al3 , and Cr-carbides. In contrast to pure Cr2AlC, the Y-containing phase crystallizes directly in the MAX phase structure instead of first forming a disordered solid solution. Furthermore, the crystallization temperature was shown to be Y-content dependent and was increased by ~200 °C for 5 at.% Y compared to Cr2AlC. Calculations predicting the metastable phase formation of (Cr,Y)2AlC and its decomposition are in excellent agreement with the experimental findings.

cond-mat.mtrl-sci↗

arXiv2021

Magnetic structure determination of rare-earth based, high moment, atomic laminates; potential parent materials for 2D magnets

We report muon spin rotation ($μ$SR) and neutron diffraction on the rare-earth based magnets (Mo$_{2/3}$RE$_{1/3}$)$_2$AlC, also predicted as parent materials for 2D derivatives, where RE = Nd, Gd (only ($μ$SR), Tb, Dy, Ho and Er. By crossing information between the two techniques, we determine the magnetic moment ($m$), structure, and dynamic properties of all compounds. We find that only for RE = Nd and Gd the moments are frozen on a microsecond time scale. Out of these two, the most promising compound for a potential 2D high ($m$) magnet is the Gd variant, since the parent crystals are pristine with $m = 6.5 \pm 0.5 μ_B$, Néel temperature of $29 \pm 1$ K, and the magnetic anisotropy between in and out of plane coupling is smaller than $10^{-8}$. This result suggests that magnetic ordering in the Gd variant is dominated by in-plane magnetic interactions and should therefore remain stable if exfoliated into 2D sheets.

cond-mat.mtrl-sci↗

arXiv2019

Element Replacement Approach by Reaction with Lewis Acidic Molten Salts to Synthesize Nanolaminated MAX Phases and MXenes

Nanolaminated materials are important because of their exceptional properties and wide range of applications. Here, we demonstrate a general approach to synthesize a series of Zn-based MAX phases and Cl-terminated MXenes originating from the replacement reaction between the MAX phase and the late transition metal halides. The approach is a top-down route that enables the late transitional element atom (Zn in the present case) to occupy the A site in the pre-existing MAX phase structure. Using this replacement reaction between Zn element from molten ZnCl2 and Al element in MAX phase precursors (Ti3AlC2, Ti2AlC, Ti2AlN, and V2AlC), novel MAX phases Ti3ZnC2, Ti2ZnC, Ti2ZnN, and V2ZnC were synthesized. When employing excess ZnCl2, Cl terminated MXenes (such as Ti3C2Cl2 and Ti2CCl2) were derived by a subsequent exfoliation of Ti3ZnC2 and Ti2ZnC due to the strong Lewis acidity of molten ZnCl2. These results indicate that A-site element replacement in traditional MAX phases by late transition metal halides opens the door to explore MAX phases that are not thermodynamically stable at high temperature and would be difficult to synthesize through the commonly employed powder metallurgy approach. In addition, this is the first time that exclusively Cl-terminated MXenes were obtained, and the etching effect of Lewis acid in molten salts provides a green and viable route to prepare MXenes through an HF-free chemical approach.

cond-mat.mtrl-sci↗