Related papers: Stacking sequence dependence of electronic propert…
Graphene/AlGaN/GaN heterostructures are proposed to investigate the drag and two-stream instability effects. In this study, graphene grown by chemical vapor deposition was transferred from copper onto the top of the standard AlGaN/GaN…
We present theoretical studies of morphology, stability, and electronic structure of monolayer hexagonal CBN alloys with rich content of h-BN and carbon concentration not exceeding 50 %. Our studies are based on the bond order type of the…
In this study, we highlight the potential of strain engineering in graphene/hBN (hexagonal Boron nitride) 2D heterostructures, enabling their use as wide-range light absorbers with significant implications for optoelectronic applications.…
With the help of the quantum chemistry methods we have investigated the nature of interlayer interactions between graphene fragments in different stacking arrangements (AA and AB). We found that the AB stacking pattern as the ground state…
In this thesis, I propose a practical way to stabilize half passivated graphene (graphone). I show that the dipole moments induced by a hexagonal-boron nitride (h-BN) substrate on graphene stabilize the hydrogen atoms on one sublattice of…
The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…
We use dispersion-corrected density-functional theory to determine the relative energies of competing polytypes of bulk layered hexagonal post-transition-metal chalcogenides, to search for the most stable structures of these potentially…
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…
Twisted bilayer graphene (TBG) has taken the spotlight in the condensed matter community since the discovery of correlated phases at the so-called magic angle. Interestingly, the role of a substrate on the electronic properties of TBG has…
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…
Stacking order plays a crucial role in determining the crystal symmetry and has significant impacts on electronic, optical, magnetic, and topological properties. Electron-phonon coupling, which is central to a wide range of intriguing…
Geometric and electronic properties of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. These properties are mainly dominated by the competition or cooperation among stacking, curvature and edge…
Low-energy electronic behavior in graphite crystals is highly dependent on the relative stacking arrangement of the constituent layers. Topologically non-trivial electronic states can arise due to interrupted rhombohedral (ABC) stacking,…
In a multi-layer electronic system, stacking order provides a rarely-explored degree of freedom for tuning its electronic properties. Here we demonstrate the dramatically different transport properties in trilayer graphene (TLG) with…
Stacking order has strong influence on the coupling between the two layers of twisted bilayer graphene (BLG), which in turn determines its physical properties. Here, we report the investigation of the interlayer coupling of the epitaxially…
We study the superlattice minibands produced by the interplay between moir\'e pattern induced by hexagonal BN substrate on graphene layer and the interlayer coupling in bilayer graphene with Bernal stacking (BLG). We compare moir\'e…
We explore the electronic ground states of Bernal-stacked multilayer graphenes using the Hartree-Fock mean-field approximation and the full-parameter band model. We find that the electron-electron interaction tends to open a band gap in…
The discovery of superconductivity and correlated electronic states in the flat bands of twisted bilayer graphene has raised a lot of excitement. Flat bands also occur in multilayer graphene flakes that present rhombohedral (ABC) stacking…
Nitrogenated holey graphene (NHG) has attracted much attention because of its semiconducting properties. However, the stacking orders and defect properties have not been investigated. In this letter, the structural and stacking properties…
Stacking-dependent interlayer interactions are important for understanding the structural and electronic properties in incommensurable two dimensional material assemblies where long-range moir\'e patterns arise due to small lattice constant…