Related papers: Transferability of force fields for 2D silicon (si…
The capacities of various interatomic potentials available for elemental germanium, with the scope to choose the potential suitable for the modeling of germanene (2D germanium) allotropes were investigated. Structural and mechanical…
The suitability of a range of interatomic potentials for elemental tin was evaluated in order to identify an appropriate potential for modeling the stanene (2D tin) allotropes. Structural and mechanical properties of the flat (F),…
An ability of different molecular potentials to reproduce the properties of 2D molybdenum disulphide polymorphs is examined. Structural and mechanical properties, as well as phonon dispersion of the 2H, 1T and 1T' single-layer MoS2 (SL…
The interaction of silicene with Si, C, H, O, Ti atoms along with H$_2$, H$_2$O and O$_2$ molecules are investigated and the induced functionalities thereof are analyzed using first principles density functional theory. Si adatom initially…
Silicene and germanene derivatives constructed from periodic dumbbell units play a crucial role in multilayers of these honeycomb structures. Using first-principles calculations based on density functional theory, here we investigate the…
Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…
In this minireview, we explore the main features and the prospect of plasmonics with two-dimensional semiconductors. Plasmonic modes in each class of van der Waals semiconductors have their own peculiarities, along with potential…
Silicene, the two-dimensional allotrope of silicon, is predicted to exist in a low-buckled honeycomb lattice, characterized by semimetallic electronic bands with graphenelike energy-momentum dispersions around the Fermi level (represented…
Full ranges of both hybrid plasmon-mode dispersions and their damping are studied systematically by our recently developed mean-field theory in open systems involving a conducting substrate and a two-dimensional (2D) material with a buckled…
To reproduce the diamond structure of silicon, double lattice (DL) potential constructed from two interatomic potentials for face centered cubic (fcc) lattice, is proposed for molecular dynamics (MD) simulations. For the validity test of MD…
A new multifunctional 2D material is theoretically predicted based on systematic ab-initio calculations and model simulations for the honeycomb lattice of endohedral fullerene W@C28 molecules. It has structural bistability,…
Transition metal dichalcogenide (TMD) monolayers attract great attention due to their specific structural, electronic and mechanical properties. The formation of their lateral heterostructures allows a new degree of flexibility in…
A new silicene-like family of reconstructed surfaces on Si111 are discussed which appears to be a polymorph to the well know family of surface reconstructions best epitomized by the 7x7 surface. Several experimental features are discussed…
The development of modern ab initio methods has rapidly increased our understanding of physics, chemistry and materials science. Unfortunately, intensive ab initio calculations are intractable for large and complex systems. On the other…
We explore the dielectric properties of graphene-like two-dimensional Kane-Mele topological insulators manifest in buckled honeycomb lattices (ex. silicene, germanene, etc.). The effect of an onsite potential difference ($\Delta_z$) between…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
Two-dimensional (2D) bismuth oxyselenide (Bi2O2Se) with high electron mobility is advantageous in future high-performance and flexible electronic and optoelectronic devices. However, transfer of thin Bi2O2Se flakes is rather challenging,…
Transition-metal dichalcogenides (TMDs) are promising for two-dimensional (2D) semiconducting devices and novel phenomena. For 2D applications, their work function, ionization energy, and electron affinity are required as a function of…
Metasurfaces are two-dimensional optical structures enabling complete control of the amplitude, phase, and polarization of light. Unlike plasmonic metasurfaces, planar silicon structures facilitate high transmission, low losses and…
The plasmonic character of monolayer silicene is investigated by time-dependent density functional theory in the random phase approximation. The energy-loss function of the system is analyzed, with particular reference to its induced…