Related papers: New Phases of Germanene
The discovery of graphene has spurred vigorous investigation of 2D materials, revealing a wide range of extraordinary properties and functionalities. 2D heterostructural materials have recently been fabricated by assembling isolated planes…
Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…
We investigate the stability and electronic properties of single Co atoms on graphene with near-exact many-body calculations. A frozen-orbital embedding scheme was combined with auxiliary-field quantum Monte Carlo to increase the reach in…
Combining graphene with other novel layered materials is a possible way for engineering the band structure of charge carriers. Strong spin-orbit coupling in BiTeX compounds and the recent fabrication of a single layer of BiTeI points…
We study the mechanism of wrinkling of suspended graphene, by means of atomistic simulations. We argue that the structural instability under edge compression is the essential physical reason for the formation of periodic ripples in…
The recent discovery of methods to isolate graphene, a one-atom-thick layer of crystalline carbon, has raised the possibility of a new class of nano-electronics devices based on the extraordinary electrical transport and unusual physical…
The implementation of graphene in semiconducting technology requires the precise knowledge about the graphene-semiconductor interface. In our work the structure and electronic properties of the graphene/$n$-Ge(110) interface are…
We have investigated the growth of Pt on Ge(110) using scanning tunneling microscopy and spectroscopy. The deposition of several monolayers of Pt on Ge(110) followed by annealing at 1100 K results in the formation of three-dimensional…
We theoretically investigated two kinds of density oscillations: the Friedel oscillation and collective excitation in the silicene and germanene within random phase approximation, and found that the tunable spin-valley coupled band…
Optical properties of graphene are explored by using the generalized tight-binding model. The main features of spectral structures, the form, frequency, number and intensity, are greatly enriched by the complex relationship among the…
Motivated by the experimentally observed high mobility of gold atoms on graphene and their tendency to form nanometer-sized clusters, we present a density functional theory study of the ground state structures of small gold clusters on…
Ultrathin semiconductors present various novel electronic properties. The first experimental realized two-dimensional (2D) material is graphene. Searching 2D materials with heavy elements bring the attention to Si, Ge and Sn. 2D buckled…
Graphone is a half-hydrogenated graphene. The structure of graphone is illustrated as trigonal adsorption of hydrogen atoms on graphene at first. However, we found the trigonal adsorption is unstable. We present an illustration in detail to…
The epitaxial growth of germanene on semiconducting GaAs(0001) substrate is studied using $ab$-$initio$ calculations. The interaction of the germanene is found to be minimum with the substrate. Our obtained results strongly indicate that it…
Two experimental studies reported the spontaneous formation of amorphous and crystalline structures of C60 intercalated between graphene and a substrate. They observed interesting phenomena ranging from reaction between C60 molecules under…
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…
Using molecular dynamics we investigate the thermodynamics, dynamics and structure of 250 diatomic molecules interacting by a core-softened potential. This system exhibits thermodynamics, dynamics and structural anomalies: a maximum in…
Crystallographic defects play a key role in determining the properties of crystalline materials. The new class of two-dimensional materials, foremost graphene, have enabled atomically resolved studies of defects, such as vacancies, grain…
Vacancies in graphene present sites of altered chemical reactivity and open possibilities to tune graphene properties by defect engineering. The understanding of chemical reactivity of such defects is essential for successful implementation…
Graphene, the 2D form of carbon, has excellent mechanical, electrical and thermal properties and a variety of potential applications including NEMS, protective coatings, transparent electrodes in display devices and biological applications.…