Materials Science
A theoretical framework incorporating atomic-level interfacial details is derived to include the electronic structure of buried interfaces and describe the behavior of charge carriers in heterostructures in the presence of finite…
This investigation demonstrates that the pentagonal PdTe2 (penta-PdTe2) monolayer is a highly tunable two-dimensional (2D) photocatalyst, characterized by the bandgap of 1.75 eV and high hole mobility. Using density functional theory…
Molybdenum disulfide (MoS2) is a promising 2D transition metal dichalcogenide (TMD) for optoelectronics and quantum technology applications, but faces challenges in scalable synthesis and defect engineering. Oxygen-assisted chemical vapor…
The exchange bias (EB) in ferromagnetic/antiferromagnetic (FM/AFM) bilayer systems causes a shift of the magnetic hysteresis curve after field cooling through the N\'eel temperature of the AFM. In some cases, this shift is accompanied by an…
Laser-induced magnetization precession measurements in ferromagnets often reveal an anomalous decrease in the damping time near a field-induced second-order spin-orientation transition, a behavior that cannot be described by the linearized…
Chemical waves of CO oxidation on platinum surfaces exhibit complex spatio-temporal self-oscillations, yet the local electronic mechanisms driving their propagation remain poorly understood under operando conditions. In this work, we…
Mixed-halide perovskites (MHPs) offer good band gap tunability by stoichiometry changes, which is an essential property for the creation of multijunction solar cells. However, under illumination, halide ions in MHP segregate and create I-…
Superatomic compounds, composed of atomic clusters interwoven by weak chemical bonds exhibit large anharmonicity vibrations, are excellent candidates for ultralow thermal conductivity (\k{appa}) materials. However, growing bulk superatomic…
The rapid advancement of digital technologies necessitates significant progress in functional materials, which are often derived from scarce elements and involve complex manufacturing processes. Additionally, the trend towards…
We report a direct, maskless electron beam-induced etching (EBIE) process for diamond in air, enabling high-precision patterning without lithography or plasma processing. Through a comprehensive analysis of electron-gas, electron-diamond,…
Magnetic van der Waals (vdW) materials are promising for memory and logic applications because of their highly tunable magnetic properties and compatibility with vdW heterostructure devices. However, in conventional plan-view measurements,…
Emerging orbitronics assumes long-range orbital current transport, analogous to spin currents. However, recent theory and experiments challenge this view, showing rather local characters for orbital polarization and orbit-spin conversions.…
This paper investigates the thermoelastic fracture response of a transversely isotropic piezoelectric strip containing a vertical insulated crack under transient thermal shock loading and pre-existing stress fields. The analysis is…
Anti-Stokes optical cooling in diamond nitrogen-vacancy (NV) centers is experimentally and numerically investigated. Photoluminescence-excitation spectroscopy reveals pronounced phonon-assisted anti-Stokes emission under excitation below…
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD) approaches for computing ionic conductivity in 21 lithium…
Achieving both broad solar-spectrum absorption and strong redox capability is critical for semiconductor photocatalysts in environmental remediation and energy conversion. Herein, an S-scheme heterojunction photocatalyst is constructed by…
Chiral phonons are mirror-symmetric vibrations that correspond to twisting and rotational motions of atoms. In chiral biomolecules, they correspond to low-energy terahertz (THz)-range vibrations of the molecular segments involving dozens of…
Diffusion exchange spectroscopy (DEXSY) is a method to probe exchange between domains of varying confinement. Analyses of DEXSY signals typically assume Gaussian diffusion within distinct compartments and first-order exchange kinetics…
Two-dimensional (2D) van der Waals (vdW) multiferroics have emerged as a promising platform for next-generation multifunctional devices. Although recent studies have demonstrated that artificial heterostructures can combine dual ferroic…
Artificial intelligence (AI) and machine learning (ML) models in materials science are predominantly trained on ideal bulk crystals, limiting their transferability to real-world applications where surfaces, interfaces, and defects dominate.…