Related papers: Modeling Interlayer Interactions and Phonon Therma…
Thermal conductivity of aligned polymer molecules can be exceptionally high along the alignment direction due to energy transport through strong covalent bonds. At the same time, it is highly sensitive to molecular conformation, varying by…
Porous materials provide a large surface to volume ratio, thereby providing a knob to alter fundamental properties in unprecedented ways. In thermal transport, porous nanomaterials can reduce thermal conductivity by not only enhancing…
Understanding phonon transport at a molecular scale is fundamental to the development of high-performance thermoelectric materials for the conversion of waste heat into electricity. We have studied phonon and electron transport in alkane…
Among all materials, mono-crystalline diamond has one of the highest measured thermal conductivities, with values above 2000 W/m/K at room temperature. This stems from momentum-conserving `normal' phonon-phonon scattering processes…
Twisted bilayer graphene provides a new two-dimensional platform for studying electron interaction phenomena and flat band properties such as correlated insulator transition, superconductivity and ferromagnetism at certain magic angles.…
By way of the nonequilibrium Green's function simulations and first principles calculations, we report that borophene, a single layer of boron atoms that was fabricated recently, possesses an extraordinarily high lattice thermal conductance…
Twisted bilayer (t-BL) transition metal dichalcogenides (TMDCs) attracted considerable attention in recent years due to their distinctive electronic properties, which arise due to the moire superlattices that lead to the emergence of flat…
By interlayer sliding in van der Waals (vdW) materials, the switching electric polarization of ultrathin ferroelectric materials leads to the widely studied slidetronics. In this work, we report that such sliding can further tailor…
We study the electronic transport properties of dual-gated bilayer graphene devices. We focus on the regime of low temperatures and high electric displacement fields, where we observe a clear exponential dependence of the resistance as a…
We investigate the electronic transport properties of a bilayer graphene flake contacted by two monolayer nanoribbons. Such a finite-size bilayer flake can be built by overlapping two semiinfinite ribbons or by depositing a monolayer flake…
Free standing silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicene-like structures have been only realized on different substrates which turned out to exhibit versatile…
We have calculated numerically electron exchange, correlation energies and dynamical polarization function for newly discovered silicene, germanene and black phosphorus (BP), consisting of puckered layers of elemental phosphorus atoms,…
Amorphous silica (a-SiO$_2$) is a foundational disordered material for which the thermal transport properties are important for various applications. To accurately model the interatomic interactions in classical molecular dynamics (MD)…
It is believed that nanostructuring is an effective way to achieve excellent thermoelectric performance. In the work, by combining the first-principles calculations and semiclassical Boltzmann transport theory, we investigate the…
We calculate the temperature-dependent charge carrier transport of bilayer graphene (BLG) impacted by Coulomb impurity scattering within the random phase approximation. We find the polarizability is equal to the density of states at zero…
Although extensive experimental and theoretical works have been conducted to understand the ballistic and diffusive phonon transport in nanomaterials recently, direct observation of temperature and thermal nonequilibrium of different phonon…
To explore the thermal and thermoelectric potential of 2D materials, we study the h-NbN monolayer, which lacks mirror symmetry and features a large acoustic-optical phonon gap and quadratic flexural mode. First-principles calculations and…
The absence of an energy gap separating valence and conduction bands makes the low-energy electronic properties of graphene and its multi-layers sensitive to electron-electron interactions. In bilayers, for instance, interactions are…
Porous graphene and graphite are increasingly utilized in electrochemical energy storage and solar-thermal applications due to their unique structural and thermal properties. In this study, we conduct a comprehensive analysis of the lattice…
Heat dissipation in current-carrying cryogenic nanostructures is problematic because the phonon density of states decreases strongly as energy decreases. We show that the Coulomb interaction can prove a valuable resource for carrier cooling…