相关论文: Local Reconstructions of Silicene Induced by Adato…
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…
This concise book offers an essential introduction and reference guide for the many newcomers to the field of physics of elemental 2D materials. Silicene and related materials are currently among the most actively studied materials,…
The growth of the $\sqrt{3} \times \sqrt{3}$ reconstructed silicene on Ag substrate has been frequently observed in experiments while its atomic structure and formation mechanism is poorly understood. Here by first-principles calculations…
The adsorption characteristics of alkali, alkaline earth and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon, are analyzed by means of first-principles calculations. In contrast to graphene, interaction…
Using first-principles Density Functional Theory calculations, we showed that electronic and magnetic properties of bare and Ti adatom adsorbed single-layer silicene and germanene, which are charged or exerted by a perpendicular electric…
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…
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms. The structural, electronic,…
An ability of various interatomic potentials to reproduce the properties of silicene (2D silicon) polymorphs were examined. Structural and mechanical properties of the flat (FS), low-buckled (LBS), trigonal dumbbell (TDS), honeycomb…
Diverse magnetic and electronic properties of halogen-adsorbed silicene are investigated by the first-principles theoretical framework, including the adatom-diversified geometric structures, the atom-dominated energy bands, the spatial spin…
Self healing mechanisms of vacancy defects in graphene and silicene are studied using first principles calculations. We investigated host adatom adsorption, diffusion, vacancy formation and revealed atomistic mechanisms in the healing of…
We investigate the band structure and topological phases of silicene embedded on halogenated Si(111) surface, by virtue of density functional theory and tight-binding calculations.Our results show that the Dirac character of low energy…
Recent experiments on the silicon terminated $3\times 2$ SiC(100) surface indicated an unexpected metallic character upon hydrogen adsorption. This effect was attributed to the bonding of hydrogen to a row of Si atoms and to the…
Density functional theory with local density approximation for exchange and correlation functional is used to tune the electronic band structure of silicene monolayer. The cohesive energy of free standing monolayer is increasing…
Silicene has shown great application potential as a versatile material for nanoelectronics, particularly promising as building block for spintronic applications. Unfortunately, despite its intriguing properties, such as relatively large…
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…
The creation of magnetism on non-magnetic semiconductor surfaces is of importance for the realization of spintronics devices. Especially, the coupling of electron spins within quantum nanostructures can be utilized for nanomagnetism…
We propose a powerful method of controlling interaction between silicene and a substrate utilizing quantum size effect, which allows to grow silicene with tailored electronic properties. As an example we consider silicene on ultrathin…
By the generalized gradient approximation in framewok of density functional theory, we investigate a 2D topological insulator of new silicon allotrope (call dumbbell silicene synthesized recently by Cahangirov et al) through tuning external…
The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si(001)-(2$\times$1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge…
Epitaxial silicene, which is one single layer of silicon atoms packed in a honeycomb structure, demonstrates a strong interaction with the substrate that dramatically affects its electronic structure. The role of electronic coupling in the…