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We investigate phonon transport in perovskite strontium titanate (SrTiO3) which is stable above its phase transition temperature (~105 K) by using first-principles molecular dynamics and anharmonic lattice dynamics. Unlike conventional…
We have surveyed the in-plane transport properties of the graphene twist bilayer using (i) a low-energy effective Hamiltonian for the underlying electronic structure, (ii) an isotropic elastic phonon model, and (iii) the linear Boltzmann…
Elemental 2D materials exhibit intriguing heat transport and phononic properties. Here we have investigated the lattice thermal conductivity of newly proposed arsenene, the 2D honeycomb structure of arsenic, using {\it ab initio}…
The substrate material of monolayer graphene influences the charge carrier mobility by various mechanisms. At room temperature, the scattering of conduction electrons by phonon modes localized at the substrate surface can severely limit the…
Under which conditions do the electrical transport properties of one-dimensional (1D) carbon nanotubes (CNTs) and 2D graphene become equivalent? We have performed atomistic calculations of the phonon-limited electrical mobility in graphene…
The temperature ($\it T$) dependence of electrical resistivity in graphene has been experimentally investigated between 10 and 400 K for samples prepared on various substrates; HfO$_2$, SiO$_2$ and h-BN. The resistivity of graphene shows a…
We investigate electron-phonon couplings, scattering rates, and mean free paths in zigzag-edge graphene strips with widths of the order of 10 nm. Our calculations for these graphene nanostrips show both the expected similarity with…
Ultrawide-bandgap rutile GeO2 is emerging as a promising semiconductor for power electronics, where efficient heat dissipation is essential to suppress self-heating and ensure device reliability. However, the temperature dependence and…
We develop a hydrodynamic description of transport properties in graphene-based systems which we derive from the quantum kinetic equation. In the interaction-dominated regime, the collinear scattering singularity in the collision integral…
We theoretically study the transport properties of both monolayer and bilayer graphene in the presence of electron-hole puddles induced by charged impurities which are invariably present in the graphene environment. We calculate the…
The phonon thermal conductivity of semiconducting periodic solids can be obtained using the lattice dynamics calculations along with the Boltzmann transport equation and with input from density functional theory calculations. These…
Hydrodynamic flow of charge carriers in graphene is an energy flow unlike the usual mass flow in conventional fluids. In neutral graphene, the energy flow is decoupled from the electric current, making it difficult to observe the…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
Electrons and holes in clean, charge-neutral graphene behave like a strongly coupled relativistic liquid. The thermo-electric transport properties of the interacting Dirac quasiparticles are rather special, being constrained by an emergent…
Penta-graphene (PG) has been identified as a novel 2D material with an intrinsic bandgap, which makes it especially promising for electronics applications. In this work, we use first-principles lattice dynamics and iterative solution of the…
Exotic nondiffusive heat transfer regimes such as the second sound, where heat propagates as a damped wave at speeds comparable to those of mechanical disturbances, often occur at cryogenic temperatures (T) and nanosecond timescales in…
In the present work, thermal transport and energy conversation in two thermoelectrically efficient candidates of Janus SnSSe and SnS$_2$ are investigated within the non-equilibrium Monte Carlo simulation of phonon Boltzmann equation. The…
Materials with strongly-correlated electrons exhibit interesting phenomena such as metal-insulator transitions and high-temperature superconductivity. In stark contrast to ordinary metals, electron transport in these materials is thought to…
Experimental investigation of hydrodynamics in electron fluids is a highly topical research area that emerged during the last few years. A recent measurement of the optical conductivity in graphene [P. Gallagher et.al, Science 364, 158…
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…