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The thermo-mechanical coupling mechanism of graphene fracture under thermal gradients possesses rich applications whereas is hard to study due to its coupled non-equilibrium nature. We employ non-equilibrium molecular dynamics to study the…
Coupled hybrid nanostructures are demonstrated using the combination of lithographically patterned graphene on top of a two-dimensional electron gas (2DEG) buried in a GaAs/AlGaAs heterostructure. The graphene forms Schottky barriers at the…
Tailor-made magnetic nanostructures offer a variety of functionalities useful for technological applications. In this work, we explore the possibilities of realizing Fe nanostructures at the interfaces of 2D graphene and h-BN by ab initio…
Metallenes are atomically thin, nonlayered two-dimensional materials. While they have appealing properties, their isotropic metallic bonding makes their stabilization difficult and presents considerable challenges to their synthesis and…
Ultrathin polymer-graphene heterostructures are promising materials for next generation optoelectronic and photovoltaic technologies, while the influence of the polymer's structural variation on interfacial charge transfer remains unclear.…
We propose two coupled electron-hole sheets of few-layer graphene as a new nanostructure to observe superfluidity at enhanced densities and enhanced transition temperatures. For ABC stacked few-layer graphene we show that the strongly…
We investigated the stability and mechanical and electronic properties of fifteen metastable mixed $sp^2$-$sp^3$ carbon allotropes in the family of interpenetrating graphene networks (IGNs) using density functional theory (DFT) within the…
The folding of paper, hide, and woven fabric has been used for millennia to achieve enhanced articulation, curvature, and visual appeal for intrinsically flat, two-dimensional materials. For graphene, an ideal two-dimensional material,…
Nanoparticle sintering remains a critical challenge in heterogeneous catalysis. In this work, we present a unified deep potential (DP) model for Cu nanoparticles on three Al$_2$O$_3$ surfaces ($\gamma$-Al$_2$O$_3$(100),…
Graphdiyne is prepared on metal surface, and making devices out of it also inevitably involves contact with metals. Using density functional theory with dispersion correction, we systematically studied for the first time the interfacial…
Besides the plenty of applications of graphene allotropes in condensed matter and nanotechnology, we argue that graphene sheets might be engineered to support room-temperature topological quantum processing of information. The argument is…
Intercalation reactions modify the charge density in van der Waals (vdW) materials through coupled electronic-ionic charge accumulation, and are susceptible to modulation by interlayer hybridization in vdW heterostructures. Here, we…
Two experimental studies reported the spontaneous formation of amorphous and crystalline structures of C60 intercalated between graphene and a substrate. They observed interesting phenomena ranging from reaction between C60 molecules under…
The size-dependent phase stability of gamma-Al2O3 was studied by large-scale molecular dynamics simulations over a wide temperature range from 300 to 900 K. For the gamma-Al2O3 crystal, a bulk transformation to alpha-Al2O3 by an FCC-to-HCP…
By means of numerical simulations, we explore possible effects of a special interparticle interaction potential which is a function of external and internal conditions of graphene-like systems. In addition to the electromagnetic…
The thermal stability of graphene/graphane nanoribbons (GGNRs) is investigated using density functional theory. It is found that the energy barriers for the diffusion of hydrogen atoms on the zigzag and armchair interfaces of GGNRs are 2.86…
The interaction between graphene and hexagonal boron nitride (hBN) plays a pivotal role in determining the electronic and structural properties of graphene-based devices. In this work, we employ quantum Monte Carlo (QMC) to study the…
The ability to create high-quality lateral p-n junctions at nanometer length scales is essential for the next generation of two-dimensional (2D) electronic and plasmonic devices. Using a charge-transfer heterostructure consisting of…
Using accurate dynamic polarizabilities of Li, Na, K and, Rb atoms, we scrutinize the thermal Casimir-Polder interactions of these atoms with a single layered graphene. Considering the modified Lifshitz theory for material interactions, we…
Motivated by the recent experimental detection of superconductivity in Bernal bilayer (AB) and rhombohedral trilayer (ABC) graphene, we study the emergence of superconductivity in multilayer graphene based on a Kohn-Luttinger (KL)-like…