相关论文: Strong covalent bonding between two graphene layer…
Using density functional theory calculations we investigate the electronic structure of graphene doped by deposition of foreign atoms. We demonstrate that, as the charge transfer to the graphene layer increases, the band structure of the…
Van der Waals heterostructures comprise a new class of artificial materials formed by stacking atomically-thin planar crystals. Here, we demonstrate band structure engineering of a van der Waals heterostructure composed of a monolayer…
Rhombohedral or ABC stacked multilayer graphene hosts a correlated magnetic ground state at charge neutrality, making it one of the simplest systems to investigate strong electronic correlations. We investigate this ground state in…
The interlayer interaction in graphene/boron-nitride heterostructures is studied using density functional theory calculations with the correction for van der Waals interactions. It is shown that the use of the experimental interlayer…
In this study, we use first-principles calculations to investigate the stacking-dependent electronic properties of GaSe/GaTe van der Waals heterobilayers. By analyzing five representative stacking configurations--AA, AA$'$, A$'$C, A$'$B,…
We study a family of globally smooth spatially varying two dimensional stacking textures in bilayer graphene. We find that the strain-minimizing stacking patterns connecting inequivalent ground states with local $AB$ and $BA$ interlayer…
The discovery of electric field induced bandgap opening in bilayer graphene opens new door for making semiconducting graphene without aggressive size scaling or using expensive substrates. However, bilayer graphene samples have been limited…
Magic-angle helical trilayer graphene relaxes into commensurate moir\'e domains, whose topological and well-isolated set of narrow bands possess ideal characteristics for realizing robust correlated topological phases, compared with other…
The chemical modification of graphene with adatoms is of importance for nanoelectronics applications. Based on first-principles density-functional theory calculations with including van der Waals interactions, we present a comparative study…
Large scale, homogeneous quasi-free standing monolayer graphene is obtained on cubic silicon carbide, i.e. the 3C-SiC(111) surface, which represents an appealing and cost effective platform for graphene growth. The quasi-free monolayer is…
Tight-binding calculations predict that the AA-stacked graphene bilayer has one electron and one hole conducting bands, and that the Fermi surfaces of these bands coincide. We demonstrate that as a result of this degeneracy, the bilayer…
By using of the first-principles calculations based on density functional theory, a novel monolayer planar structure named C64-graphyne is predicted. Tetratomic and hexatomic rings, as well as C-C triple bonds exist in this new stable…
Atomic layer deposition of ultrathin HfO2 on unmodified graphene from HfCl4 and H2O was investigated. Surface RMS roughness down to 0.5 nm was obtained for amorphous, 30 nm thick hafnia film grown at 180 degrees C. HfO2 was deposited also…
Twisted van der Waals (vdW) heterostructures have recently emerged as an attractive platform to study tunable correlated electron systems. However, the quantum mechanical nature of vdW heterostructures makes their theoretical and…
Novel systems of layered graphene are attracting interest for theories and applications. The stability, band structures of few-layer graphite films, and their dependence on electric field applied along the c-axis are examined within the…
Peeling, shearing, and sliding are important mechanical phenomena in van der Waals solids. However, theoretically they have been studied mostly using minimal periodic cells and in the context of accurate quantum simulations. Here, we…
Using first-principles calculations, we study the structural and electronic properties of the bilayer SnS/graphene, bilayer SnS/bilayer graphene (AA-stacked), bilayer SnS/bilayer graphene (AB-stacked) and monolayer SnS/graphene/monolayer…
The growing families of two-dimensional crystals derived from naturally occurring van der Waals materials offer an unprecedented platform to investigate elusive physical phenomena and could be of use in a diverse range of devices. Of…
Multi-layer graphene on the carbon face of silicon carbide is an intriguing electronic system which typically consists of a stack of ten or more layers. Rotational stacking faults in this system dramatically reduce inter-layer coherence. In…
We consider the van der Waals interaction between a pair of polymers with quenched heterogeneous sequences of local polarizabilities along their backbones, and study the effective pairwise interaction energy for both stiff polymers and…