Related papers: Anomalous Strength Characteristics of Tilt Grain B…
The emergence of alternating twist multilayer graphene (ATMG) as a generalization of twisted bilayer graphene (TBG) raises the question - in what important ways do these systems differ? Here, we utilize ab-initio relaxation and…
We study the effect of electron-acoustic phonon interactions in twisted bilayer graphene on resistivity in the high-temperature transport and superconductivity in the low-temperature phase diagram. We theoretically show that twisted bilayer…
Topological defects (e.g. pentagons, heptagons and pentagon-heptagon pairs) have been widely observed in large scale graphene and have been recognized to play important roles in tailoring the mechanical and physical properties of…
The mean-field Hubbard model is used to investigate the formation of the antiferromagnetic phase in hexagonal graphene rings with inner zigzag edges. The outer edge of the ring was taken to be either zigzag or armchair, and we found that…
Synthetic driving force molecular dynamics simulations were utilized to survey grain boundary mobility in three classes of incoherent {\Sigma}3 twin boundaries: <112>, <110>, and <111> tilt boundaries. These boundaries are faceted on low…
Ideal graphene antidot lattices are predicted to show promising band gap behavior (i.e., $E_G\simeq 500$ meV) under carefully specified conditions. However, for the structures studied so far this behavior is critically dependent on…
If we stack up two layers of graphene while changing their respective orientation by some twisting angle, we end up with a system that has striking differences when compared to single-layer graphene. For a very specific value of this twist…
We study the vibrational properties of graphene under combined shear and uniaxial tensile strain using density-functional perturbation theory. Shear strain always causes rippling instabilities with strain-dependent direction and wavelength;…
The intrinsic resistance peak (ridge) structures were recently found to appear in the carrier density dependence plot of the resistance of the AB-stacked multilayer graphene with even numbers of layers.The ridges are due to topological…
The mechanical behavior of graphitic materials is greatly affected by the weak interlayer bonding with van der Waals forces for a range of thickness from nano to macroscale. Herein, we present a comprehensive study of the effect of layer…
In twisted bilayer graphene (TBG) a moir\'e pattern forms that introduces a new length scale to the material. At the 'magic' twist angle of 1.1{\deg}, this causes a flat band to form, yielding emergent properties such as correlated…
Twisted double bilayer graphene (tDBG) has emerged as an especially rich platform for studying strongly correlated and topological states of matter. The material features moir\'e bands that can be continuously deformed by both perpendicular…
Thin adhesive films can be removed from substrates, torn, and folded in distinct geometries under external driving forces. In two-dimensional materials, however, these processes can be self-driven as shown in previous studies on folded…
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…
Coherent motion of the electrons in the Bloch states is one of the fundamental concepts of the charge conduction in solid state physics. In layered materials, however, such a condition often breaks down for the interlayer conduction, when…
The contact strength, adhesion and friction, between graphene and an incommensurate crystalline substrate such as {\it h}-BN depends on their relative alignment angle $\theta$. The well established Novaco-McTague (NM) theory predicts for a…
We study heat transport across individual grain boundaries in suspended monolayer graphene using extensive classical molecular dynamics (MD) simulations. We construct bicrystalline graphene samples containing grain boundaries with symmetric…
This study theoretically investigates the contact conductance in twisted bilayer graphene (TBG), providing a theoretical explanation for recent experimental observations from scanning tunneling microscopy (STM) and conductive atomic force…
We report new ground-state structures and phase transitions in $\Sigma$5[001] tilt grain boundaries (GBs) in body-centered cubic (BCC) refractory metals Nb, Ta, Mo, and W. $\Sigma$5 tilt GBs have been extensively investigated over the past…
A remarkable feature of the band structure of bilayer graphene at small twist angle is the appearance of isolated bands near neutrality, whose bandwidth can be reduced at certain magic angles (eg. $\theta\sim 1.05^\circ$). In this regime,…