Related papers: Proton transport through one atom thick crystals
We examine the effect of a hexagonal boron nitride (hBN) substrate on electron transport through graphene nanojunctions just before gap formation. Junctions in vacuum and on hBN are formed using classical molecular dynamics to create…
Graphite and hexagonal boron nitride (h-BN) are two prominent members of the family of layered materials possessing a hexagonal lattice. While graphite has non-polar homo-nuclear C-C intra-layer bonds, h-BN presents highly polar B-N bonds…
Hexagonal boron-nitride (h-BN) provides an ideal substrate for supporting graphene devices to achieve fascinating transport properties, such as Klein tunneling, electron optics and other novel quantum transport phenomena. However,…
Heterostructures of 2D materials offer a fertile ground to study ion transport and charge storage. Here we employ ab initio molecular dynamics to examine the proton-transfer/diffusion and redox behavior in a water layer confined in the…
The efficiency of phonon-mediated heat transport is limited by the intrinsic atomistic properties of materials, seemingly providing an upper limit to heat transfer in materials and across their interfaces. The typical speeds of conductive…
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…
We study a sub monolayer He-4 adsorbed on fluorographene (GF) and on hexagonal boron nitride (hBN) at low coverage. The adsorption potentials have been computed ab-initio with a suitable density functional theory including dispersion…
The electrochemical hydrogenation of graphene induces a robust and reversible conductor-insulator transition, of strong interest in logic-and-memory applications. However, its mechanism remains unknown. Here we show that it proceeds as a…
Using atomistic simulations we investigate the thermodynamical properties of a single atomic layer of hexagonal boron nitride (h-BN). The thermal induced ripples, heat capacity, and thermal lattice expansion of large scale h-BN sheets are…
Graphynes are novel two-dimensional carbon-based materials that -due to their nanoweb-like structure- have been proposed as molecular filters, especially for water purification technologies. In this work we carry out first principles…
Hydrogen isotope separation has been effectively achieved using gaseous H2/D2 filtered through graphene/Nafion composite membranes. Nevertheless, deuteron nearly does not exist in the form of gaseous D2 in nature but in liquid water. Thus,…
We investigated the possibility of superconductivity in monolayer hexagonal boron nitride (h-BN) doped using each group-1 (Li, Na, K) and group-2 (Be, Mg, Ca, Sr, Ba) atom via ab-initio calculations. Consequently, we reveal that Sr- and…
Two-dimensional materials are characterised by a number of unique physical properties which can potentially make them useful to a wide diversity of applications. In particular, the large thermal conductivity of graphene and hexagonal boron…
A novel nanoelectronic device is constructed by graphyne that is robustly connected between graphene electrodes, where graphyne is composed of hexagonal carbon rings and carbon chains. Owing to similarities between the bond lengths and unit…
We examine the electronic structure of recently fabricated in-plane heterojunctions of zigzag graphene nanoribbons embedded in hexagonal boron nitride. We focus on hitherto unexplored interface configurations in which both edges of the…
Thermal conductivity of homogeneous twisted stacks of graphite is found to strongly depend on the misfit angle. The underlying mechanism relies on the angle dependence of phonon-phonon couplings across the twisted interface. Excellent…
Heterostructures comprising of silicon (Si), molybdenum disulfide (MoS${_2}$) and graphene are investigated with respect to the vertical current conduction mechanism. The measured current-voltage (I-V) characteristics exhibit temperature…
Aiming to improve fabrication protocols for boron nitride and graphene (h-BNG) lateral heterostructures, we studied the growth of h-BNG thin films on platinum and their behavior in an oxygen environment. We employed a surface science…
Atomically thin materials such as graphene are uniquely responsive to charge transfer from adjacent materials, making them ideal charge transport layers in phototransistor devices. Effective implementation of organic semiconductors as a…
The specific band structure of graphene, with its unique valley structure and Dirac neutrality point separating hole states from electron states has led to the observation of new electronic transport phenomena such as anomalously quantized…