相关论文: Interlayer binding energy of graphite -- A direct …
The interlayer gallery between two adjacent sheets of van der Waals materials is expected to modify properties of atoms and molecules confined at the atomic interfaces. Here, we directly image individual hydrogen atom intercalated between…
We investigated the interlayer coupling effect in homobilayer structures of MSi2X4 with M = Mo/W and X = N/P/As. Through the combination of first-principles calculations and analytical formulations, the equilibrium interlayer distance,…
Transition-metal (TM) atom-functionalized nanomaterials are promising candidates for hydrogen storage due to their ability to adsorb multiple hydrogen molecules through Kubas interactions. However, achieving efficient hydrogen desorption at…
The interaction between graphene and hexagonal boron nitride (hBN) plays a pivotal role in determining the electronic and structural properties of graphene-based devices. In this work, we employ quantum Monte Carlo (QMC) to study the…
We investigate the dependence of the optical conductivity of bilayer graphene (BLG) on the intra- and inter-layer interactions using the most complete model to date. We show that the next nearest-neighbor intralayer coupling introduces new…
In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…
Reflectance and transmittance of graphene in the optical region are analyzed as a function of frequency, temperature, and carrier density. We show that the optical graphene properties are determined by the direct interband electron…
We report on the first measurement of the thermal conductivity of a suspended single layer graphene. The measurements were performed using a non-contact optical technique. The near room-temperature values of the thermal conductivity in the…
Recent theory has demonstrated that the value of the electron-phonon coupling strength $\lambda$ can be extracted directly from the thermal attenuation (Debye-Waller factor) of Helium atom scattering reflectivity. This theory is here…
The interplanar bond strength in graphite has been identified to be very low owing to the contribution of the van der Waals interaction. However, in this study, we use microscopic picosecond ultrasound to demonstrate that the elastic…
Likely candidates for the global potential energy minima of (H$_{2}$O)$_{n}$ clusters with $n\leq21$ on the (0001)-surface of graphite are found using basin-hopping global optimization. The potential energy surfaces are constructed using…
The recently demonstrated unconventional superconductivity in twisted bilayer graphene (tBLG) opens the possibility for interesting applications of two-dimensional layers that involve correlated electron states. Here we explore the…
Bilayer graphene (BLG) possesses a finite bandgap when a potential difference is introduced between the two graphene layers. The potential difference is known to be introduced by surface charge transfer. Thus, it is expected that a finite…
The energy to desorb atomic oxygen from an interstellar dust grain surface, $E_{\rm des}$, is an important controlling parameter in gas-grain models; its value impacts the temperature range over which oxygen resides on a dust grain.…
Twisted double bilayer graphene (tDBLG) is a moir\'e material that has recently generated significant interest because of the observation of correlated phases near the magic angle. We carry out atomistic Hartree theory calculations to study…
We determine the band structure of graphene under strain using density functional calculations. The ab-initio band strucure is then used to extract the best fit to the tight-binding hopping parameters used in a recent microscopic model of…
We analyze the spectroscopic features of bilayer graphene determined by the formation of pairs of low-energy and split bands in this material. We show that the inter-Landau-level absorption spectrum in bilayer graphene at high magnetic…
We performed Raman and infrared (IR) spectroscopy measurements of hydrogen at 295 K up to 280 GPa at an IR synchrotron facility of SSRF. To reach the highest pressure, hydrogen was loaded into toroidal diamond anvils with 40 micrometers…
The phase diagram of the first layer of $^4$He adsorbed on a single graphene sheet has been calculated by a series of diffusion Monte Carlo calculations including corrugation effects. As the number of C-He interactions is reduced with…
We study the superconducting phase transition, both in a graphene bilayer and in graphite. For that purpose we derive the mean-field effective potential for a stack of graphene layers presenting hopping between adjacent sheets. For…