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Systematic ab initio structure prediction was applied for the first time to predict low energy surface reconstructions by employing the minima hopping method on the \alpha-boron (111) surface. Novel reconstruction geometries were identified…
Ultrathin two-dimensional nanosheets raise a rapidly increasing interest due to their unique dimensionality-dependent properties. Most of the two-dimensional materials are obtained by exfoliation of layered bulk materials or are grown on…
We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO simulations, we predict new stable structures of 2D boron-carbon (B-C) compounds…
Some meta-stable polymorphs of bismuth monolayer (bismuthene) can host topologically nontrivial phases. However, it remains unclear if these polymorphs can become stable through interaction with a substrate, whether their topological…
Organic-inorganic halide perovskite solar cells have recently attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. The reduction from three- to two-dimension (2D) promises an…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
Boron nitride (BN) is a material with outstanding technological promise because of its exceptional thermochemical stability, structural, electronic and thermal conductivity properties, and extreme hardness. Yet, the relative thermodynamic…
The electronic and the structural properties of two dimensional van der Waals metal/semiconductor heterostructures have been investigated through first-principles calculations. We have considered the recently synthesized borophene [Science…
Since the first realization of borophene on Ag(111), two-dimensional (2D) boron nanomaterials have attracted significant interest due to their polymorphic diversity and potential for hosting solid-state quantum phenomena. Here, we use…
Hexagonal borocarbonitrides (BCN) are a class of 2D materials, which display excellent catalytic activity for water splitting. Here, we report analysis of thermal stability, phonons and thermal conductivity of BCN monolayers over a wide…
There is a large discrepancy between the experimental observations and the theoretical predictions in the morphology of hexagonal boron nitride (h-BN) nanosheets. Theoretically-predicted hexagons terminated by armchair edges are not…
The ability of atomic hydrogen to chemisorb on graphene makes the latter a promising material for hydrogen storage. Based on scanning tunneling microscopy techniques, we report on site-selective adsorption of atomic hydrogen on convexly…
Boron is a unique element, being the only element, all known polymorphs of which are superhard, and all of its crystal structures are distinct from any other element. The electron-deficient bonding in boron explains its remarkable…
While amorphous materials are often approximated to have a statistically homogeneous atomic structure, they frequently exhibit localized structural heterogeneity that challenges simplified models. This study uses 4D scanning transmission…
Boron is an element of fascinating chemical complexity. Controversies have shrouded this element since its discovery was announced in 1808: the new 'element' turned out to be a compound containing less than 60-70 percent of boron, and it…
Graphene is the extreme material for molecular sensory and hydrogen storage applications because of its two-dimensional geometry and unique structure-property relationship. In this Letter, hydrogenation of graphene is discussed in the…
The advent of graphene created a revolution in materials science. Because of this there is a renewed interest in other carbon-based structures. Graphene is the ultimate (just one atom thick) membrane. It has been proposed that graphene can…
Bilayer borophene has recently attracted much interest due to its outstanding mechanical and electronic properties. The interlayer interactions of these bilayers are reported differently in theoretical and experimental studies. Herein, we…
Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using borophene because, as we will show in this letter, obtaining regions of the electronic bandstructure which act…
A good hydrogen storage material should adsorb hydrogen in high concentrations and with optimal binding energies. Numerous mixed carbon boron fullerenes which are decorated with metal atoms were previously constructed by hand and proposed…