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Massless Dirac particles on the helicoid are theoretically investigated. With its possible application being helical graphene, we explore how the peculiarities of Dirac particles appear on the curved, screw-symmetric surface. The zweibein…
We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…
A method has been developed to inject mobile charges at the surface of organic molecular crystals, and the DC transport of field-induced holes has been measured at the surface of pentacene single crystals. To minimize damage to the soft and…
Successful isolation of graphene from graphite opened a new era for material science and con- densed matter physics. Due to this remarkable achievement, there has been an immense interest to synthesize new two dimensional materials and to…
With advances in exfoliation and synthetic techniques, atomically thin films of semiconducting transition metal dichalcogenides have recently been isolated and characterized. Their two-dimensional structure, coupled with a direct band gap…
DFT calculations performed on Si_2H_6, Si_2F_6, Si_2Cl_6, and Si_2Br_6 are reported. The evolution of the energy, the chemical potential and the molecular hardness, as a function of torsion angle, is studied. Results at the…
Anthracyne (2DDA). 2DDA consists of chains of Dewar-anthracenes connected by acetylenic linkages. DFT-based simulations show that 2DDA is thermally stable and exhibits no imaginary phonon modes, confirming its dynamic stability. 2DDA is…
Inducing magnetic moment in otherwise nonmagnetic two-dimensional semiconducting materials is the key first step to design spintronic materials. Here, we study the absorption of transition-metals on pristine and defected single-layer…
Graphdiynes (GDYs) represent a class of 2D carbon materials based on sp-sp$^2$ hybridization with appealing properties and potential applications. Recent advances have demonstrated the experimental self-assembly of GDYs on metal substrates.…
The theoretical description for the reflectivity properties of dielectric, metal and semiconductor plates coated with graphene is developed in the framework of the Dirac model. Graphene is described by the polarization tensor allowing the…
For most practical applications in electronic devices, two-dimensional materials should be transferred onto semiconducting or insulating substrates, since they are usually generated on metallic substrates. However, the transfer often leads…
Synthesis of one-dimensional molecular arrays with tailored stereoisomers is challenging yet has a great potential for application in molecular opto-, electronic- and magnetic-devices, where the local array structure plays a decisive role…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
Experimental insight in the nanoscale dynamics underlying switching in novel memristive devices is limited owing to the scarcity of techniques that can probe the electronic structure of these devices. Scattering scanning near-field optical…
Molecular representations are of fundamental importance for the modeling and analysis of molecular systems. Representation models and in general approaches based on topological data analysis (TDA) have demonstrated great success in various…
A radical anion based functionalization of the basal plane of two-dimensional (2D) materials is proposed in the present study. Simple charge neutral radical functionalizations typically detach from the basal planes upon reduction. For…
Absence of the Dirac cone due to a strong band hybridization is revealed to be a common feature for epitaxial silicene on metal substrates according to our first-principles calculations for silicene on Ir, Cu, Mg, Au, Pt, Al, and Ag…
Metallenes are atomically thin, nonlayered two-dimensional materials. While they have appealing properties, their isotropic metallic bonding makes their stabilization difficult and presents considerable challenges to their synthesis and…
The full potential of graphene in integrated circuits can only be realized with a reliable ultra-thin high-{\kappa} top-gate dielectric. Here, we report the first statistical analysis of the breakdown characteristics of dielectrics on…
We studied the electronic structure Bi(2)Se(3) employing density functional theory. The calculations show that the Dirac states primarily consists of the states at the interface of surface and sub-surface quintuple layers and the emergence…