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The search for new materials is a very intense task in many technological areas. In 2015, a new variant of graphene was proposed, the pentagraphene, which was followed by the propose of a pentagonal boron nitride structure called…
In this work, we present a systematic first-principles density-functional theory based study of geometry, electronic structure, and optical properties of armchair phosphorene nanoribbons (APNRs), with the aim of understanding the influence…
Dirac semimetals (DSMs) have topologically robust three-dimensional Dirac (doubled Weyl) nodes with Fermi-arc states. In heterostructures involving DSMs, charge transfer occurs at the interfaces, which can be used to probe and control their…
Single-wall carbon nanotube (SWNT) nanofibrils were assembled onto conductive atomic force microscopy (AFM) probes with the help of dielectrophoresis (DEP). This process involved the application of a 10 V, 2 MHz, AC bias between a…
Understanding of the exotic quantum phenomena in bulk bismuth beyond its ultraquantum limit still remains controversial and gives rise to a renewed interest. The focus of the issues is whether these quantum properties have a conventional…
Ab initio density functional theory calculations are carried out to predict the electronic properties and relative stability of gallium sulfide nanoribbons (Ga2S2-NRs) with either zigzag- or armchair-terminated edges. It is found that the…
Results of recent density functional theory calculations for alkali metal adsorbates on close-packed metal surfaces are discussed. Single adatoms on the (111) surface of Al and Cu are studied with the self-consistent surface Green-function…
We investigate the impact of strain and adsorbed H adatoms on the magnetic properties of zigzag graphene nanoribbons (ZGNRs) using a combination of tight-binding and density functional theory methods for both, ferromagnetic (FM) and…
We present an ab initio study of the structural and electronic properties of styrene molecules adsorbed on the dimerized Si(100) surface at different coverages, ranging from the single-molecule to the full monolayer. The adsorption…
The effect of chemical doping on the ZSiNRs with Mn as passivating element replacing H atoms at one edge are investigated by first principles calculations.The structures optimized in the typical ferromagnetic and antiferromagnetic coupling…
We have studied the binding energies and electronic structures of metal (Ti, Al, Au) chains adsorbed on single-wall carbon nanotubes (SWNT) using first principles methods. Our calculations have shown that titanium is much more favored…
We suggest a new type of substrates for the Surface Enhanced Raman Scattering measurements with the geometry based on self-similar fractal space filling curves. As an example, we have studied theoretically the dielectric response properties…
We present the successful synthesis of single-atom-thick borophene nanoribbons (BNRs) by self-assembly of boron on Ag(110) surface. The scanning tunneling microscopy (STM) studies reveal high quality BNRs: all the ribbons are along the…
On-surface synthesis enables the fabrication of atomically precise graphene nanoribbons (GNRs) with properties defined by their shape and edge topology. While this bottom-up approach provides unmatched control over electronic and structural…
While an increasing number of two-dimensional (2D) materials, including graphene and silicene, have already been realized, others have only been predicted. An interesting example is the two-dimensional form of silicon carbide (2D-SiC).…
We present a first-principles study of bare and hydrogen passivated armchair nanoribbons of the puckered single layer honeycomb structures of silicon and germanium. Our study includes optimization of atomic structure, stability analysis…
Precision control of interfacial structures and electronic properties is the key to the realization of functional heterostructures. Here, utilizing the scanning tunneling microscope (STM) both as a manipulation and characterization tool, we…
The recent progress of artificial intelligence (AI) has boosted the computational possibilities in fields where standard computers are not able to perform. The AI paradigm is to emulate human intelligence and therefore breaks the familiar…
Using ab initio calculations based on density-functional theory we have performed a theoretical investigation of substitutional boron and nitrogen impurities in silicon carbide (SiC) nanoribbons. We have considered hydrogen terminated SiC…
We present a three-dimensional simulation study of silicon nanowire double quantum dots (DQDs) with leads at T = 2 K, which extends beyond traditional effective mass or quasi-1D and quasi-2D approaches typically applied to bulk or planar…