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Advances in hybrid quantum architectures hinge on topological materials that can be synthesized with precise stoichiometric and structural control at the nanoscale. While $Bi_4Te_3$ is a promising candidate due to its dual topological…
Two-dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from energy storage to communication, catalysis, sensing,…
Industrial and model polymer nanocomposites are often formulated with coating agents to improve polymer-nanoparticle (NP) compatibility. Here the localization of silane coating agents in styrene-butadiene nanocomposite is investigated…
We compute from first principles the electronic, vibrational, and transport properties of four known MXenes compound : Ti3C2, Ti3C2F2, Ti3C2(OH)2, and Ti2CF2. We study the effect of different surface terminations and monosheet thickness on…
Cubic silicon-carbide crystals (3C-SiC), known for their high thermal conductivity and in-plane stress, hold significant promise for the development of high-quality ($Q$) mechanical oscillators. We reveal degeneracy-breaking phenomena in…
Ceramics are highly technical materials with properties of interest for multiple industries. Precisely because of their high chemical, thermal, and mechanical resistance, ceramics are difficult to mold into complex shapes. A possibility to…
Silicon carbide (SiC) is an attractive semiconductor material for applications in power electronic devices. However, fabrication of a high-quality SiC/SiO${}_2$ interface has been a challenge. It is well-known that there is a great…
Shape memory structures are playing an important role in many cutting-edge intelligent fields. However, the existing technologies can only realize 4D printing of a single polymer or metal, which limits practical applications. Here, we…
Standard PolyCube-based hexahedral (hex) meshing methods aim to deform the input domain into an axis-aligned PolyCube volume with integer corners; if this deformation is bijective, then applying the inverse map to the voxelized PolyCube…
Recently, an atomic-scale two-dimensional silicon carbide monolayer has been synthesized {[}Polley \emph{et al., }Phys. Rev. Lett. \textbf{130},076203 (2023){]} which opens up new possibilities for developing next-generation electronic and…
In the previous paper of this series [D. P. Varn, G. S. Canright, and J. P. Crutchfield, Physical Review B, submitted] we detailed a procedure--epsilon-machine spectral reconstruction--to discover and analyze patterns and disorder in…
Due to their high energy density (2600 Wh/kg), low cost, and low environmental impact, lithium-sulfur batteries are considered a promising alternative to lithium-ion batteries. However, their commercial viability remains a formidable…
Heterostructures constructed from two-dimensional building blocks have shown promise for field-effect transistors, memory devices, photosensors and other electronic applications1,2. 2D nanosheet crystals can be constructed into multilayer…
In silico tools are important for generating novel hypotheses and exploring alternatives in de novo metabolic pathway design. However, while many computational frameworks have been proposed for retrobiosynthesis, few successful examples of…
Heterostructures of topological insulator Bi$_2$Se$_3$ on transition metal dichalcogenides (TMDCs) offer a new materials platform for studying novel quantum states by exploiting the interplay among topological orders, charge orders and…
The manipulation of two-dimensional materials via their dielectric environment offers novel opportunities to control electronic as well as optical properties and allows to imprint nanostructures in a non-invasive way. Here we asses the…
The chemical bonding in the carbide core and the surface chemistry in a new group of transition-metal carbides Tin+1Cn-Tx (n=1,2) called MXenes have been investigated by surface-sensitive valence band X-ray photoelectron spectroscopy.…
High precision placement and integration of color centers in a silicon-based nanosystem, such as a nanowire (NW) array, exhibiting high integration functionality and high photoluminescence (PL) yield can serve as a critical building block…
Silicon nanostructuring imparts unique material properties including antireflectivity, antifogging, anti-icing, self-cleaning, and/or antimicrobial activity. To tune these properties however, a good control over features size and shape is…
Interfacial thermal transport is a critical bottleneck in nanoscale systems, where heat dissipation and energy efficiency are strongly modulated by molecular ordering at solid-liquid boundaries. Here, using atomistic simulations of…