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First principles calculations, employed to address the properties of polycrystalline graphene, indicate that the electronic structure of tilt grain boundaries in this system displays a rather complex evolution towards graphene bulk, as the…
A new class of tetragonally symmetric 2D octagonal family of monolayers (o-MLs) has emerged recently and demands understanding at the fundamental level. o-MLs of metal nitride and carbide family (BN, AlN, GaN, GeC, SiC) along with C and BP…
Stimulated by the success of graphene and its emerging Dirac physics, the quest for versatile and tunable electronic properties in atomically thin systems has led to the discovery of various chemical classes of 2D compounds. In particular,…
Based on first-principles calculations, the evolution of the electronic and magnetic properties of transition metal dihalides MX$_2$ (M= V, Mn, Fe, Co, Ni; X = Cl, Br, I) is analyzed from the bulk to the monolayer limit. A variety of…
We use ab initio density functional theory to study the equilibrium geometry and electronic structure of few-layer grey arsenic. In contrast to the bulk structure that is semimetallic, few-layer grey As displays a significant band gap that…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
We model the electronic properties of thin films of binary compounds with stacked layers where each layer is a two-dimensional honeycomb lattice with two atoms per unit cell. The two atoms per cell are assigned different onsite energies in…
When a crystal becomes thinner and thinner to the atomic level, peculiar phenomena discretely depending on its layer-numbers (n) start to appear. The symmetry and wave functions strongly reflect the layer-numbers and stacking order, which…
Functionalities in crystalline materials are determined by 3-dimensional collective interactions of atoms. The confinement of dimensionality in condensed matter provides an exotic research direction to understand the interaction of atoms,…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
A DFT-based investigation of rhombohedral (ABC)-type graphene stacks in finite static electric fields is presented. Electronic band structures and field-induced charge densities are compared with related literature data as well as with own…
The morphology and electronic structure of pentacene (Pn) deposited on Cu(111) was studied using scanning tunneling microscopy (STM) and spectroscopy (STS). Deposition of a multilayer followed by annealing to reduce coverage to a monolayer…
Here we report on the formation of hybrid organic-metal composites via the incorporation of selected amino acids into the crystal lattice of single crystals of gold. We used electron microscopy, chemical analysis, and high resolution…
The 8-Pmmn borophene, a boron analogue of graphene, hosts tilted and anisotropic massless Dirac fermion quasiparticles owing to the presence of the distorted graphene-like sublattice. First-principles calculations show that the stacked…
By stacking PbTe layers there is a non-monotonic topological phase transition as a function of the number of monolayers. Based on first principles calculations we find that the proper stacked crystal symmetry determines the topological…
Atomically thin graphene exhibits fascinating mechanical properties, although its hardness and transverse stiffness are inferior to those of diamond. To date, there hasn't been any practical demonstration of the transformation of…
We report a double-layer electronic system made of two closely-spaced but electrically isolated graphene monolayers sandwiched in boron nitride. For large carrier densities in one of the layers, the adjacent layer no longer exhibits a…
Antimony shows promise as a two-dimensional (2D) mono-elemental crystal, referred to as antimonene. When exposed to ambient conditions, antimonene layers react with oxygen, forming new crystal structures, leading significant changes in…
Since the advent of graphene, a variety of studies have been performed to elucidate its fundamental physics, or to explore its practical applications. Gate-tunable resistance is one of the most important properties of graphene and has been…
Moir\'e materials host a wealth of intertwined correlated and topological states of matter, all arising from flat electronic bands with nontrivial quantum geometry. A prominent example is the family of alternating-twist magic-angle graphene…