Thermal rectification in novel two-dimensional hybrid graphene/BCN sheets: A molecular dynamics simulation.

The graphene-like monolayer of carbon, boron and nitrogen that maintains the native hexagonal atomic lattice (BCN), is a novel semiconductor with special thermal properties. Herein, with the aid of a non-equilibrium molecular dynamics approach (NEMD), we study phonon thermal rectification in a hybrid system of pure graphene and BCN (G-BCN) in various configurations under a series of positive and negative temperature gradients. We begin by investigating the relation of thermal rectification to sample's mean temperature, T, and the imposed temperature difference, ΔT, between the two heat baths at its ends.

Thermal conductivity and structural behavior of confined Hfrom molecular dynamics simulation.

In this work, we perform equilibrium molecular dynamics simulation to study the thermal conductivity of hydrogen molecules (H) under extreme confinement within graphene nanochannel. We analyze the structural behavior of Hmolecules inside the nanochannel and also examine the effect of nanochannel height, the number of Hmolecules, and temperature of the system on the thermal conductivity. Our results reveal that Hmolecules exhibit a strong propensity for absorption onto the nanochannel wall, consequently forming a dense packed layer in close to the wall.

Thermal rectification in polytelescopic Ge nanowires.

Herein we served non-equilibrium molecular dynamics (NEMD) approach to simulate thermal rectification in the mono- and polytelescopic Ge nanowires (GeNWs). We considered mono-telescopic structures with different Fat-Thin configurations (15-10 nm-nm or Type (I); 15-5 nm-nm or Type (II); and 10-5 or Type (III) nm-nm) as generic models. We simulated the variation of thermal conductivity against interfacial cross-sectional temperature as well as the direction of heat transfer, where a higher thermal conductivity correlating to thicker nanowires, and a more significant drop (or discontinuity) in the average interface temperature in the positive (or negative) direction were detected.

A theoretical insight into phonon heat transport in graphene/biphenylene superlattice nanoribbons: a molecular dynamic study.

Manipulating the thermal conductivity of nanomaterials is an efficacious approach to fabricate tailor-made nanodevices for thermoelectric applications. To this end, superlattice nanostructures can be used to achieve minimal thermal conductivity for the employed nanomaterials. Two-dimensional biphenylene is a recently-synthesized sp-hybridized allotrope of carbon atoms that can be employed in superlattice nanostructures and therefore further investigation in this context is due.

Heat transfer through hydrogenated graphene superlattice nanoribbons: a computational study.

Optimization of thermal conductivity of nanomaterials enables the fabrication of tailor-made nanodevices for thermoelectric applications. Superlattice nanostructures are correspondingly introduced to minimize the thermal conductivity of nanomaterials. Herein we computationally estimate the effect of total length and superlattice period ([Formula: see text]) on the thermal conductivity of graphene/graphane superlattice nanoribbons using molecular dynamics simulation.

An insight into thermal properties of BC-graphene hetero-nanosheets: a molecular dynamics study.

Simulation of thermal properties of graphene hetero-nanosheets is a key step in understanding their performance in nano-electronics where thermal loads and shocks are highly likely. Herein we combine graphene and boron-carbide nanosheets (BC3N) heterogeneous structures to obtain BC3N-graphene hetero-nanosheet (BC3GrHs) as a model semiconductor with tunable properties. Poor thermal properties of such heterostructures would curb their long-term practice.

Graphene-carbon nitride interface-geometry effectson thermal rectification: A molecular dynamicssimulation.

We apply the non-equilibrium molecular dynamics approach (NEMD) to study thermal rectification in a hybrid graphene-carbon nitride system (G - C3N) under a series of positive and negative temperature gradients with varying interface geometries. In this study, we investigate the effects of a) temperature differences, (∆T), between the two employed baths, b) mediainterface geometry, and c) sample size, on thermal rectification. Our simulation results portray a sigmoid relation between thermal rectification and temperature difference, with a sample-size depending upper asymptote occurring at generally large temperature differences.