Stabilized silicene within bilayer graphene: A proposal based on molecular dynamics and density-functional tight-binding calculations

Berdiyorov, Golibjon; Neek-Amal, M.; Peeters, F. M.; Duin, Adri C. T. van

doi:10.1103/physrevb.89.024107

Cited by 56 publications

(44 citation statements)

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“…In this work we consider only free-standing silicene. A new procedure to fabricate it, by intercalating it between two graphene layers, was recently proposed, 15,43 and opens the way for its experimental realization.…”

Section: B Plasmons In the Rpamentioning

confidence: 99%

Spin and valley polarization of plasmons in silicene due to external fields

2014

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The electronic properties of the novel two dimensional (2D) material silicene are strongly influenced by the application of a perpendicular electric field Ez and of an exchange field M due to adatoms positioned on the surface or a ferromagnetic substrate. Within the random phase approximation, we investigate how electron-electron interactions are affected by these fields and present analytical and numerical results for the dispersion of plasmons, their lifetime, and their oscillator strength. We find that the combination of the fields Ez and M brings a spin and valley texture to the particle-hole excitation spectrum and allows the formation of spin-and valley-polarized plasmons. When the Fermi level lies in the gap of one spin in one valley, the intraband region of the corresponding spectrum disappears. For zero Ez and finite M the spin symmetry is broken and spin polarization is possible. The lifetime and oscillator strength of the plasmons are shown to depend strongly on the number of spin and valley type electrons that form the electron-hole pairs.

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Section: B Plasmons In the Rpamentioning

confidence: 99%

Spin and valley polarization of plasmons in silicene due to external fields

2014

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“…(2). MD simulations are frequently employed to model various physical aspects of graphene, carbone nanotubes and other nanoscale structures [23][24][25][26][27][28][29][30][31][32]. In this study, we used NAMD2 [33], a highly scalable massively parallel classical MD code [40].…”

Section: Fig 1: Graphene Kinkmentioning

confidence: 99%

Kinks and antikinks of buckled graphene: A testing ground for the φ4 field model

2017

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Kinks and antikinks of the classical φ 4 field model are topological solutions connecting its two distinct ground states. Here we establish an analogy between the excitations of a long graphene nanoribbon buckled in the transverse direction and φ 4 model results. Using molecular dynamics simulations, we investigated the dynamics of a buckled graphene nanoribbon with a single kink and with a kink-antikink pair. Several features of φ 4 model have been observed including the kink-antikink capture at low energies, kink-antikink reflection at high energies, and a bounce resonance. Our results pave the way towards the experimental observation of a rich variety of φ 4 model predictions based on graphene. PACS numbers:Currently, there is strong interest in suspended graphene (the graphene above a trench) from both fundamental and application points of view. Fundamentally, the advantages of graphene suspension include the elimination of substrate-induced carrier scattering, dopants and phonon leakage. This provides an access to intrinsic properties of graphene such as the intrinsic carrier mobility Here, we consider a buckled graphene over a trench in a non-standard geometry in which the trench length is much longer than its width. It is assumed that the graphene is relaxed in the direction along the trench and compressed in the transverse direction. Using classical molecular dynamics (MD) simulations we demonstrate the existence of kinks (see Fig. 1) and antikinks in such buckled graphene -the solutions connecting two minima of potential energy -and investigate some of their properties. To the best of our knowledge, this Letter is the first study of buckled graphene in such configuration. FIG. 1: Graphene kink.Furthermore, we argue that such buckled graphene provides (to the certain extent) an experimental realization of the classical φ 4 field model [12][13][14] in 1+1 dimensions, having applications in the areas of ferroelectrics [15][16][17], linear polymeric chains [18], quantum field theory [19,20], and even nuclear physics [21,22]. This model is based on the dimensionless Lagrangianthat leads to the Euler-Lagrange equation of motion of the formThere are two stable constant solutions of Eq. (2), φ = ±1, and one unstable trivial, φ = 0. Moreover, Eq. (2) has a topologically non-trivial solutionswhere ± signs correspond to the kink and antikink, respectively, V is the velocity, and x 0 is the position of the kink/antikink center at the initial moment of time t = 0.In what follows, we present the details and results of our MD simulations and discuss the similarity between the graphene kinks (exemplified in Fig. 1) and the solutions (3) of Eq. (2). MD simulations are frequently employed to model various physical aspects of graphene, carbone nanotubes and other nanoscale structures [23][24][25][26][27][28][29][30][31][32]. In this study, we used NAMD2 [33], a highly scalable massively parallel classical MD code [40]. Specifically, we investigated the dynamics of a graphene nanoribbon (membrane) of L = 425Å length and w ...

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“…Such two-dimensional (2D) crystals were recently synthesized between two graphene layers due to the large vdW pressure inside the nano-enclosures 20,21 . Phonon spectrum calculations show that the CaO monolayer is stable only in its buckled form (see Fig.…”

Section: Introductionmentioning

confidence: 99%