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Graphane and graphene are both two-dimensional materials but of different bonding configurations, which can result in distinct thermal conduction properties. We simulate thermal conduction in graphane nanoribbons (GANRs) using the…
Designing thermoelectric materials with high figure of merit $ZT=S^2 G T/\kappa$ requires fulfilling three often irreconcilable conditions, i.e., the high electrical conductance $G$, small thermal conductance $\kappa$ and high Seebeck…
Thermoelectric materials open a way to harness dissipated energy and make electronic devices less energy-demanding. Heat-to-electricity conversion requires materials with a strongly suppressed thermal conductivity but still high electronic…
We study thermoelectric devices where a single 18-annulene molecule is connected to metallic zigzag graphene nanoribbons (ZGNR) via highly transparent contacts that allow for injection of evanescent wave functions from ZGNRs into the…
Research on the physical properties of materials at the nanoscale is crucial for the development of breakthrough nanotechnologies. One of the key properties to consider is the ability to conduct heat, i.e., its thermal conductivity.…
We theoretically investigate the thermoelectric properties of zigzag graphene nanoribbons in the presence of extended line defects, substrate impurities and edge roughness along the nanoribbon's length. A nearest-neighbor tight-binding…
Edge states in narrow quasi two-dimensional nanostructures determine, to a large extent, their electric, thermoelectric and magnetic properties. Non-magnetic edge states may quite often lead to topological insulator type behavior. However…
We study the thermoelectric performance of $90^0$-bent graphene nanoribbons containing nanopores for optimized design of multiple functional circuits including thermoelectric generators. We show that the thermal conductance of the…
Graphite nanofibers (GNFs) have been demonstrated to be a promising material for hydrogen storage and heat management in electronic devices. Here, by means of first-principles and transport simulations, we show that GNFs can also be an…
Atomically precise graphene nanoribbons (GNRs) have emerged as promising candidates for nanoelectronic applications due to their widely tunable energy band gaps resulting from lateral quantum confinement and edge effects. Here we report on…
Local variations in the Seebeck coefficient in low-dimensional materials-based nanostructures and devices play a major role in their thermoelectric performance. Unfortunately, currently most thermoelectric measurements probe the aggregate…
Using first-principles density functional theory and determinant quantum Monte Carlo methods, we show that Janus graphene nanoribbons with topological defect arrays ($m=2$) exhibit robust intrinsic ferromagnetism across widths $W=2-6$, with…
The thermoelectric properties of armchair graphene nanoribbons (AGNRs) with array characteristics are investigated theoretically using the tight-binding model and Green's function technique. The AGNR structures with array characteristics…
Thermoelectric materials traditionally incorporate heavy metals to achieve low lattice thermal conductivity. However, elements such as Te, Bi, and Pb are costly and pose environmental hazards. In this study, we introduce a novel design…
We employ classical molecular dynamics to study the nonlinear thermal transport in graphene nanoribbons (GNRs). For GNRs under large temperature biases beyond linear response regime, we have observed the onset of negative differential…
Graphene nanoribbons with armchair edges (AGNRs) have bandgaps that can be flexibly tuned via the ribbon width. A junction made of a narrower AGNR sandwiched between two wider AGNR leads was recently reported to possess two perfect…
We have studied the thermal properties of bended graphene nanoribbons (GNRs) using nonequilibrium molecular dynamics simulations. The thermal conductivity of bended GNRs shows a non-monotonous relationship with the bending angle, due to the…
In this work, we investigated the effect of knots in the thermal transport of graphene nanoribbons through non-equilibrium molecular dynamics simulations. We considered the cases of one, two, and three knots are present. Temperature jumps…
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…
Despite the uniquely high thermal conductivity of graphene is well known, the exploitation of graphene into thermally conductive nanomaterials and devices is limited by the inefficiency of thermal contacts between the individual nanosheets.…