Related papers: Aromatic molecular junctions between graphene shee…
In this letter, we investigate numerically (by non-equilibrium molecular dynamics) and analytically the thermal conductivity of nanoscale graphene disks (NGDs), and discussed the possibility to realize FGM with only one material, NGDs. We…
Thermally conductive nanopapers fabricated from graphene and related materials are currently showing a great potential in thermal management applications. However, thermal contacts between conductive plates represent the bottleneck for…
Advances in the fabrication and characterization of nanoscale systems now allow for a deeper understanding of one of the most basic issues in science and technology: the flow of energy at the microscopic level. In this Colloquium we survey…
Exploring the mechanism of interfacial thermal transport and reducing the interfacial thermal resistance is of great importance for thermal management and modulation. Herein, the interfacial thermal resistance between overlapped graphene…
Inspired by some recent molecular dynamics (MD) simulations and experiments on suspended graphene nanoribbons, we study a simplified model where the atoms are disposed in a rectangular lattice coupled by nearest neighbor interactions which…
Well-known conductive molecular wires, like cumulene or polyyne, provide a model for interconnecting molecular electronics circuit. In the recent experiment, the appearance of carbon wire bridging two-dimensional electrodes - graphene…
We investigate the heat conduction properties of molecular junctions comprising anharmonic interactions. We find that nonlinear interactions can lead to novel phenomena: it negative differential thermal conductance and heat rectification.…
Novel organic materials formed from functional molecules are attractive for various nanoelectronic applications because they are environmentally friendly, widely available and inexpensive. Recent advancement in bottom-up fabrication methods…
Helicenes are inherently chiral polyaromatic molecules composed of all-ortho fused benzene rings possessing a spring-like structure. Here, using a combination of density functional theory and tight-binding calculations, it is demonstrated…
We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from…
Molecular dynamics simulation is utilized to investigate the ionic transport of NaCl in solution through a graphene nanopore under an applied electric field. Results show the formation of concentration polarization layers in the vicinity of…
In this work, electrically and thermally conductive poly (butylene terephthalate) nanocomposites were prepared by in-situ ring-opening polymerization of cyclic butylene terephthalate (CBT) in presence of a tin-based catalyst. One type of…
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…
Graphene electrodes provide a suitable alternative to metal contacts in molecular conduction nanojunctions. Here, we propose to use graphene electrodes as a platform for effective photon assisted tunneling through molecular conduction…
Electrically connected and plasmonically enhanced molecular junctions combine the optical functionalities of high field confinement and enhancement (cavity function), and of high radiative efficiency (antenna function) with the electrical…
Nanoscale solid-solid contacts define a wealth of material behaviours from the electrical and thermal conductivity in modern electronic devices to friction and losses in micro- and nanoelectromechanical systems. For modern ultra-high…
Polymers are widely used in industry and in our daily life because of their diverse functionality, light weight, low cost and excellent chemical stability. However, on some applications such as heat exchangers and electronic packaging, the…
To assist the design of novel, highly efficient molecular junctions, a deep understanding of the precise charge transport mechanisms through these devices is of prime importance. In the present contribution, we describe a procedure to…
We report results of a multiscale simulation study of multilayer structures consisting of graphene sheets with embedded Pt nanoparticles. Density functional theory is used to understand the energetics of Pt-graphene interfaces and provide…
In this work, we investigate thermoelectric properties of junctions consisting of two partially overlapped graphene sheets coupled to each other in the cross-plane direction. It is shown that because of the weak van-der Waals interactions…