相关论文: BO-graphane and BO-diamane

The Born-Oppenheimer approximation (BO) has proven effective for the accurate determination of chemical reactions, molecular dynamics and phonon frequencies in a wide range of metallic systems. Graphene, recently discovered in the free…

The interplay between substrate interactions and electron-phonon coupling in two-dimensional (2D) materials presents a significant challenge in understanding and controlling their electronic properties. Here, we present a comparative study…

We have studied electronic conductivity and shot noise of bilayer graphene (BLG) sheets at high bias voltages and low bath temperature $T_0=4.2$ K. As a function of bias, we find initially an increase of the differential conductivity, which…

Borophene, the boron atom analogue to graphene, being atomic thick have been just recently experimentally fabricated. In this work, we employ first-principles density functional theory calculations to investigate the interaction of Ca, Mg,…

We report the thermal conductance G of Au/Ti/graphene/SiO2 interfaces (graphene layers 1 < n < 10) typical of graphene transistor contacts. We find G ~ 25 MW m-2 K-1 at room temperature, four times smaller than the thermal conductance of a…

Graphene is a two-dimensional (2D) material with over 100-fold anisotropy of heat flow between the in-plane and out-of-plane directions. High in-plane thermal conductivity is due to covalent sp2 bonding between carbon atoms, whereas…

Recent studies showed that the in-plane and inter-plane thermal conductivities of two-dimensional (2D) MoS2 are low, posing a significant challenge in heat management in MoS2-based electronic devices. To address this challenge, we design…

We have studied the phonon specific heat in single-layer, bilayer and twisted bilayer graphene. The calculations were performed using the Born-von Karman model of lattice dynamics for intralayer atomic interactions and spherically symmetric…

A discovery of the unusual thermal properties of graphene stimulated experimental, theoretical and computational research directed at understanding phonon transport and thermal conduction in two-dimensional material systems. We provide a…

Carbon nanomaterials such as carbon nanotubes and graphene have proved to be efficient building blocks for active optoelectronic devices. Especially, the exotic properties of crystalline graphene, such as a linear/gapless energy dispersion,…

Electronic cooling in hybrid normal metal-insulator-superconductor junctions is a promising technology for the manipulation of thermal loads in solid state nanosystems. One of the main bottlenecks for efficient electronic cooling is the…

Two-dimensional layered materials have attracted tremendous attentions due to their extraordinary physical and chemical properties. Using first-principles calculations and Boltzmann transport theory, we give an accurate prediction of the…

Due to its ultra-thin nature, the study of graphene quantum optoelectronics, like gate-dependent graphene Raman properties, is obscured by interactions with substrates and surroundings. For instance, the use of doped silicon with a capping…

Graphene is a material with remarkable electronic properties and exceptional thermal transport properties near room temperature, which have been well examined and understood. However at very low temperatures the thermodynamic and thermal…

Graphene+, a novel carbon monolayer with sp2-sp3 hybridization, is recently reported to exhibit graphene-like Dirac properties and unprecedented out-of-plane half-auxetic behavior [Yu et al, Cell Reports Physical Science, 3 100790 (2022)].…

We design a hybrid graphene/hexagonal boron nitride superlattice monolayer and investigate its thermoelectric properties using density functional theory and Boltzmann transport equations with the relaxation time accurately treated by…

In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG)…

The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…

There has been great interest in two-dimensional materials, beyond graphene, for both fundamental sciences and technological applications. Silicene, a silicon counterpart of graphene, has been shown to possess some better electronic…

We study the optical conductivity in the low-energy regime of gapped mono- and bilayer graphene. A scaling relation is found, in which the four parameters frequency, gap, Fermi energy and temperature appear only as combination of three…