Abstract Graphene has an extremely high in-plane strength yet considerable out-of-plane softness. High crystalline order of graphene assemblies is desired to utilize their properties, however, challenged by the easy formation chaotic wrinkles for intrinsic Here, we find intercalation modulated plasticization phenomenon, present a continuous stretching method regulate spontaneous sheets into orders, and fabricate papers with Hermans’ 0.93. The paper exhibits superior mechanical (tensile 1.1...

Thermal conductivity of homogeneous twisted stacks graphite is found to strongly depend on the misfit angle. The underlying mechanism relies angle dependence phonon-phonon couplings across interface. Excellent agreement between calculated thermal narrow graphitic and corresponding experimental results indicates validity predictions. This attributed accuracy interlayer interactions descriptions obtained by dedicated registry-dependent potential used. Similar for h-BN indicate overall higher...

Abstract 2D Janus transition metal dichalcogenide (TMD) semiconductor materials have attracted great interest for their potential applications. Because of the increased requirement thermal management in devices with single‐atom thickness, a fundamental understanding interfacial conduction (ITC) has emerging significance. In this work, ITC in‐plane heterostructures constructed using MoSSe and WSSe is reported. addition to interface connected normally by same type chalcogen atoms are on side...

Very recently, two-dimensional MoSi2N4 has been synthetized (Y.-L. Hong, Z. Liu, L. Wang, T. Zhou, W. Ma, C. Xu, S. Feng, Chen, M.-L. Chen and D.-M. Sun, Chemical vapor deposition of layered materials, Science, 2020, 369, 670-674.). In this work, we systematically explore the mechanical, electronic, catalytic properties MX2Y4 (M = Cr, Hf, Mo, Ti, W, Zr; X Si, Ge; Y N, P, As) monolayers by first-principles calculations. These observed exhibit an isotropic Young's moduli 165-514 N m-1 a...

In this work, we perform molecular dynamics (MD) simulations to study the effect of rippling on Poisson's ratio graphene. Due atomic scale thickness graphene, out-of-plane ripples are generated in free standing graphene with topological defects (e.g. heptagons and pentagons) release in-plane deformation energy. Through MD simulations, have found that rippled decreases upon increasing its aspect η (amplitude over wavelength). For sheet = 0.188, a negative −0.38 is observed for tensile strain...

Abstract Frictional behavior of a nanoscale tip sliding on superlattice aligned graphene/(hexagonal boron nitride) h ‐BN heterostructure is found to be strongly regulated by the moiré superlattices, resulting in long‐range stick‐slip modulation experimental measurements. Through molecular dynamics simulations, it shown that origin moiré‐level comes from strong coupling between in‐plane deformation and out‐of‐plane distortion superlattice. The periodicity decreases as interfacial twist angle...

Constructing conductive filler networks with high efficiency is essential to fabricating functional polymer composites. Although two-dimensional (2D) sheets have prevailed in nanocomposites, their enhancing functions seems reach a limit, as if merely addressing the dispersion homogeneity. Here, we exploit unrecognized geometric curvature of 2D break limit systems. We introduce hyperbolic concept mediate incompatibility between planar topology and 3D space hold efficient path through...

The recently reported two-dimensional Janus transition metal dichalcogenide materials based assembled heterostructure superlattice presents ultra-stretchable characteristic using as nanodevices.

In this work, the heat transport properties of Janus MoSSe and WSSe monolayers are systematically investigated using non-equilibrium molecular dynamics simulations. Strong size dependence thermal conductivity is found in monolayers. two-dimensional limit, Mo-based monolayer shows a higher but similar phonon mean free path as MoS2, while W-based longer than WSe2. These two also present quite different temperature dependencies. With increasing from 100 K to 350 K, reduction up 28.4%, only...

The allotrope of carbon, biphenylene, was prepared experimentally recently [Fan et al., Science 372, 852–856 (2021)]. In this Letter, we perform first-principles simulation to understand the bonding nature and structure stability possible in-plane heterostructure built by graphene biphenylene. We found that graphene–biphenylene only exhibits along armchair direction, which is connected together strong covalent bonds energetically stable. Then, non-equilibrium molecular dynamics calculations...

Two-dimensional SiC has been successfully prepared in an experiment (Phys. Rev. Lett 2023, 130, 076203), which provides new material candidates for power devices. In this work, molecular dynamics simulations are employed to investigate the tunable thermal transport properties of monolayer by grain boundaries (GBs). The conductivity shows a pronounced dependence on number and angle GBs interfaces. inherent pentagon-heptagon structure at induces atomic forces between atoms GBs, leading certain...

Preclinical studies of chimeric antigen receptor (CAR)-T cell immunotherapies are often based on monitoring bioluminescent tumors implanted in mice to assess anti-tumor cytotoxicity. Here, we introduce maRQup ( m urine a utomatic R adiance Qu antification and p arametrization), an easy-to-use method that automatically processes tumor images for quantitative analysis. We demonstrate the ability analyze CAR-T treatments over >1,000 tumor-bearing mice. compare CD19-targeting cells comprising...

In this work, we investigate the in-plane thermal transport disparities between single-walled circular and collapsed carbon nanotubes (CNTs), with a focus on temperature effects Stone–Wales (SW) defects. Using nonequilibrium molecular dynamics simulations, reveal that CNTs exhibit significantly lower conductivity than due to enhanced phonon scattering disturbances. A dominoes-like reversible transformation is observed in at high temperatures (>800 K), while SW defect densities...

We investigate the mechanical and thermal transport properties of MoS₂–WSe₂ lateral heterostructures using molecular dynamics simulations.

Abstract Two-dimensional (2D) materials have attracted a great deal of attention recently owing to their fascinating structural, mechanical, and electronic properties. The failure phenomena in 2D can be diverse manifested different forms due the presence defects. Here, we review structural features seven types defects, including vacancies, dislocations, Stone-Wales (S-W) chemical functionalization, grain boundary, holes, cracks materials, as well mechanical mechanisms. It is shown that...

The out-of-plane morphology of graphene can be easily engineered with topological defects so as to adjust its thermal and mechanical properties. Herein, the heat transport behaviors defect-induced wrinkles are systematically investigated by using nonequilibrium molecular dynamics simulations. Distinct from pristine graphene, wrinkled exhibits much lower conductivity. By analyzing vibrational density states atomic flux distribution, it is found that phonon scattering enhancement caused major...