Phonon Properties of Multi-layered Graphene from Molecular Dynamics Simulations - Archive ouverte HAL
Autre Publication Scientifique Année : 2024

Phonon Properties of Multi-layered Graphene from Molecular Dynamics Simulations

Résumé

In this work, we have studied the phonon properties of multi-layered graphene of 1-5L and Bulk Graphite (BG) from the analysis of Molecular Dynamics (MD) simulations, by employing the k-space Autocorrelation Sequence (k-VACS) method. From the atomic trajectories and positions obtained from MD we calculate the Velocity Autocorrelation Function of the atoms in the system, which is then Fourier Transformed (FT) to obtain the phonon Spectral Energy Density Z(k, ω) [1]. From this we extract the temperature-dependence of the energies ω k,j (T ) and lifetimes τ k,j (T ), as well as the Phonon Densities of States (PDOS), for temperatures ranging from 80 K to 1000 K (see Fig. 1). We then focus on the impact of the number of layers N on the energies ω(T ) and lifetimes τ (T ) of Γ-point phonons, as well as the type of interlayer potential used. For the later we used comparatively the Kolmogorov-Crespi (KC) [2] and the Lennard-Jones (LJ) potentials. We have found that the number of layers N has little effect on the energies ω of the intra-layer (ZO and E 2g ) modes and greater effect on the inter-layer ones (Layer Shearing and Layer Breathing) modes, while τ is more sensitive to N for all modes. The effect of N on the lifetimes was also found to be independent of the type of potential used, as for both the KC and the LJ interlayer potential, the lifetime of the Raman-active G phonon increases with the number of layers N . In Fig. 1 (left) we present for illustration the temperature dependence of the G phonon lifetime τ G (T ) obtained from MD, compared with DFT calculations [6] and experimental data [7]. In this work we present, to the best of our knowledge, several findings for the first time: the T-dependence of ω(T ) for the intralayer modes and the effect of N on the lifetime τ G (T ) of the Raman-active G phonon.
Multilayered_Graphene.pdf (3.23 Mo) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-04793424 , version 1 (25-11-2024)

Identifiants

  • HAL Id : hal-04793424 , version 1

Citer

Markos Poulos, Konstantinos Papagelis, Emmanuel N Koukaras, George Kalosakas, Giorgia Fugallo, et al.. Phonon Properties of Multi-layered Graphene from Molecular Dynamics Simulations. 2024. ⟨hal-04793424⟩
0 Consultations
2 Téléchargements

Partager

More