Related papers: Out-of-plane structural flexibility of phosphorene
Based on extensive first principle calculations, we explore the thickness dependent effective di- electric constant and slab polarizability of few layer black phosphorene. We find that the dielectric constant in ultra-thin phosphorene is…
We report first-principles results on the electronic structure of various silicene structures. For planar and simply buckled silicenes, we confirm their zero-gap nature and show a significant renormalization of their Fermi velocity by…
Graphene is a realization of an esoteric class of materials -- electronic crystalline membranes. We study the interplay between the free electrons and the two-dimensional crystal, and find that it induces a substantial effect on the elastic…
Orthorhombic arsenene was recently predicted as an indirect bandgap semiconductor. Here, we demonstrate that nanostructuring arsenene into nanoribbons can successfully transform the bandgap to be direct. It is found that direct bandgaps…
Using both DFT as well as $G_0W_0$ calculations, we investigate static and dynamic effects on the phosphorene band gap upon deposition and encapsulation on/in BN multilayers. We demonstrate how competing long- and short-range effects cause…
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…
In this letter we study the electronic structures and optical properties of partially and fully fluorinated graphene by a combination of abinitio G0W0 calculations and large-scale multi-orbital tight-binding simulations. We find that for…
Preceding the current interest in layered materials for electronic applications, research in the 1960's found that black phosphorus combines high carrier mobility with a fundamental band gap. We introduce its counterpart, dubbed few-layer…
Lattice {\em Kirigami}, ultra-light metamaterials, poly-disperse aggregates, ceramic nano-lattices, and two-dimensional (2-D) atomic materials share an inherent structural discreteness, and their material properties evolve with their shape.…
Change of the bonding environment at the free edges of graphene monolayer leads to excess edge energy and edge force, depending on the edge morphology (zigzag or armchair). By using a reactive empirical bond-order potential and atomistic…
Phosphorene, the 2D material derived from black phosphorus, has recently attracted a lot of interest for its properties, suitable for applications in material science. In particular, the physical features and the prominent chemical…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
We explore the oxidation of a single layer of black phosphorous using ab initio density functional theory calculation. We search for the equilibrium structures of phosphorene oxides, PO$_x$ with various oxygen concentrations $x$…
The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional…
Borophene has triggered a surge of interest due to its outstanding properties including mechanical flexibility, polymorphism, and opto-electrical anisotropy. Very recently, a novel semi-hydrogenated borophene, called $\alpha'$-4H, was…
We study theoretically the structural and electronic response of layered bulk black phosphorus to in-layer strain. Ab initio density functional theory (DFT) calculations reveal that the strain energy and interlayer spacing display a strong…
Phosphorene, a honeycomb structure of black phosphorus, was isolated recently. We investigate electric properties of phosphorene nanoribbons based on the tight-binding model. A prominent feature is the presence of quasi-flat edge bands…
Borophene is a two-dimensional material made out of boron atoms only. It exhibits polymorphism and different allotropes can be studied in terms of a rigid electronic structure, where only the occupation of the states change with the respect…
Intralayer deformation in van der Waals (vdW) heterostructures is generally assumed to be negligible due to the weak nature of the interactions between the layers, especially when the interfaces are found incoherent. In the present work,…
Real-world samples of graphene often exhibit various types of out-of-plane disorder -- ripples, wrinkles and folds -- introduced at the stage of growth and transfer processes. These complex out-of-plane defects resulting from the interplay…