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Two-dimensional transition metal dichalcogenides (TMDs) and organic semiconductors (OSCs) have emerged as promising material platforms for next-generation optoelectronic devices. The combination of both is predicted to yield emergent…
Polar skyrmions have been widely investigated in oxide heterostructure recently, due to their exotic properties and intriguing physical insights. Meanwhile, so far, the external field-driven motion of the polar skyrmion, akin to the…
Atomically thin transition metal dichalcogenides (TMDs) hold promising potential for applications in optoelectronics. Due to their direct band gap and the extraordinarily strong Coulomb interaction, TMDs exhibit efficient light-matter…
Antimony shows promise as a two-dimensional (2D) mono-elemental crystal, referred to as antimonene. When exposed to ambient conditions, antimonene layers react with oxygen, forming new crystal structures, leading significant changes in…
A major impediment to a more complete understanding of barrier crossing and other single-molecule processes is the inability to directly visualize the trajectories and dynamics of atoms and molecules in reactions. Rather, the kinetics are…
Owing to the interaction between the layers, the twisted bilayer two-dimensional materials exhibit numerous unique optical and electronic properties different from the monolayer counterpart, and have attracted tremendous interests in…
Transition-metal phthalocyanine molecules have attracted considerable interest in the context of spintronics device development due to their amenability to diverse bonding regimes and their intrinsic magnetism. The latter is highly…
Faceted grain boundaries can migrate in interesting and unexpected ways. For example, faceted {\Sigma}11 <110> tilt grain boundaries were observed to exhibit mobility values that could be strongly dependent on the direction of migration. In…
Fiberboids are active filaments trapped at the interface of two phases, able of harnessing energy (and matter) fluxes across the interface in order to produce a rolling-like self-propulsion. We discuss several table-top examples and develop…
In ultra-thin two-dimensional (2-D) materials, the formation of ohmic contacts with top metallic layers is a challenging task that involves different processes than in bulk-like structures. Besides the Schottky barrier height, the transfer…
The oxygen dissociation and the oxidized structure on the pristine C3N monolayer in exposure to air are the inevitably critical issues for the C3N engineering and surface functionalization yet have not been revealed in detail. Using the…
Hard magnetic materials belong to a novel class of soft active materials with the capability of quick, large, and complex deformation via applying an external actuation. They have an extensive range of potential applications in soft robots,…
Organic spintronics has drawn the interest of the science community due to various applications in spin-valve devices. But to date, an efficient room-temperature Organic Spin Valve device has not been experimentally realized due to the…
Oxygen isotope compositions of chondrules reflect the environment of chondrule formation and its spatial and temporal variations. Here, we present a theoretical model of oxygen isotope exchange reaction between molten silicate spherules and…
Metal-organic frameworks (MOFs) provide a versatile and tailorable material platform that embody many desirable attributes for photocatalytic water-splitting. The approach taken in this study was to use Density Functional Theory (DFT) to…
The fundamental spin-orbit coupling and spin mixing in graphene and rippled honeycomb lattice materials silicene, germanene, stanene, blue phosphorene, arsenene, antimonene, and bismuthene is investigated from first principles. The…
While the recent establishment of the role of thermophoresis/diffusion-driven oxygen migration during resistance switching in metal oxide memristors provided critical insights required for memristor modeling, extended investigations of the…
We study slow dynamics of particles moving in a matrix of immobile obstacles using molecular dynamics simulations. The glass transition point decreases drastically as the obstacle density increases. At higher obstacle densities, the…
The electronic structure and size-scaling of optoelectronic properties in cycloparaphenylene carbon nanorings are investigated using time-dependent density functional theory (TDDFT). The TDDFT calculations on these molecular nanostructures…
We present a comprehensive first-principles investigation of a novel carbon allotrope characterized by quasi-tetragonal atomic motifs and quasi-two-dimensional structural behavior. Structural analysis reveals an open framework composed of…