Related papers: Defect migration and phase transformations in 2D i…
Along with the inherent remarkable properties of graphene, adatom-intercalated graphene-related systems are expected to exhibit tunable electronic properties. The metal-based atoms could provide multi-orbital hybridizations with the…
Insulating, atomically flat transition metal dichalcogenides (TMDs) like WSe2 are ideal substrates for probing intrinsic graphene properties. Conventionally, their influence on graphene's band structure is assumed negligible, particularly…
Interlayer sliding, together with twist angle, is a crucial parameter that defines the atomic registry and thus determines the properties of two-dimensional (2D) material homobilayers. Here, we theoretically demonstrate that controlled…
The electronic structure of graphene on Cu(111) and Cu(100) single crystals is investigated using low energy electron microscopy, low energy electron diffraction and angle resolved photoemission spectroscopy. On both substrates the graphene…
We investigate the fine structure of graphene on iridium, which is a model for graphene weakly interacting with a transition metal substrate. Even the highest quality epitaxial graphene displays tiny imperfections, i.e. small biaxial…
Controlling ion transport is a fundamental challenge for advanced energy storage. Bilayer graphene offers a unique platform for modulating ion diffusion via twist-angle-dependent moire superlattices, yet conventional stacking configurations…
The effect of Mn intercalation on the atomic, electronic and magnetic structure of the graphene/Cu(111) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the…
We study the effect of extended charge defects in electronic transport properties of graphene. Extended defects are ubiquitous in chemically and epitaxially grown graphene samples due to internal strains associated with the lattice…
The incommensurate 30$^{\circ}$ twisted bilayer graphene (BG) possesses both relativistic Dirac fermions and quasiperiodicity with 12-fold rotational symmetry arising from the interlayer interaction…
Oxygen defects govern the behavior of a range of materials spanning catalysis, quantum computing, and nuclear energy. Understanding and controlling these defects is particularly important for the safe use, storage, and disposal of actinide…
This work presents a survey of mechanical models describing van der Waals interactions between 2D materials, encompassing both continuous elastomer-like materials and discrete (crystalline) 2D materials such as graphene. These interactions…
V$_2$O$_5$ is a promising battery electrode material that can intercalate not only Li, but also more abundant alkaline metals such as Na and K, and even multivalent ions such as Al, Ca, Cu, Mg, and Zn. V$_2$O$_5$ exhibits several different…
Defects are inevitably present in two-dimensional (2D) materials and usually govern their various properties. Here a comprehensive density functional theory-based investigation of 7 kinds of point defects in a recently produced {\gamma}…
Even the best quality 2D materials have non-negligible concentrations of vacancies and impurities. It is critical to understand and quantify how defects change intrinsic properties, and use this knowledge to generate functionality. This…
First-principles calculations of the effect of carbon coverage on the atomic, electronic and magnetic structure of nickel and iron substrates demonstrate insignificant changes in the interatomic distances and magnetic moments on the atoms…
We study local moment formation for adatoms on bilayer graphene (BLG) within a mean-field theory of the Anderson impurity model. The wavefunctions of the BLG electrons induce strong particle-hole asymmetry and band dependence of the…
Spontaneous symmetry-breaking, where the ground state of a system has lower symmetry than the underlying Hamiltonian, is ubiquitous in physics. It leads to multiply-degenerate ground states, each with a different "broken" symmetry labeled…
When the charge density is sufficiently low, interacting two-dimensional electron gas (2DEG) would undergo a phase transition from homogeneous Fermi liquid to an electronic crystal state, known as Wigner crystal. Besides conventional 2DEG,…
The integration of two-dimensional (2D) materials with functional non-2D materials such as metal oxides is of key importance for many applications, but underlying mechanisms for such non-2D/2D interfacing remain largely elusive at the…
Understanding charge transfer (CT) between two chemical entities and subsequent change in their charge densities is essential not only for molecular species but also for various low-dimensional materials. Because of their extremely high…