Related papers: Phoebe: a High-Performance Framework for Solving P…
Mesoscopic numerical simulation has become an important tool in thermal management and energy harvesting at the micro/nano scale, where the Fourier's law failed. However, it is not easy to efficiently solve the phonon Boltzmann transport…
Electronic transport in a model molecular device coupled to local phonon modes is theoretically analyzed. The method allows for obtaining an accurate approximation of the system's quantum state irrespective of the electron and phonon energy…
Most materials in available macroscopic quantities are polycrystalline. Graphene, a recently discovered two-dimensional form of carbon with strong potential for replacing silicon in future electronics, is no exception. There is growing…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
The phonon Boltzmann transport equation (BTE) is a powerful tool for studying non-diffusive thermal transport. Here, we develop a new universal variational approach to solving the BTE that enables extraction of phonon mean free path (MFP)…
Recently, an anisotropic Debye model [Dames et al., Physical Review B 87, 12 (2013)] was proposed for calculations of the interfacial thermal conductance and the minimum thermal conductivity of graphite-like layered materials. Despite…
PHOEBE 2 is a Python package for modeling the observables of eclipsing star systems, but until now has focused entirely on the forward-model -- that is, generating a synthetic model given fixed values of a large number of parameters…
We present an \emph{ab-initio} study that identifies the main electron-phonon scattering channels in $n$-type PbTe. We develop an electronic transport model based on the Boltzmann transport equation within the transport relaxation time…
Linking the fundamental physics of band structure and scattering theory with macroscopic features such as measurable bulk thermoelectric transport properties is indispensable to a thorough understanding of transport phenomena and ensures…
We show that the local temperature dependence of thermalized electron and phonon populations along metallic carbon nanotubes is the main reason behind this non-linear transport characteristics in the high bias regime. Our model that…
We report new insights into the electronic, structural, and transport (heat and charge) properties of the phase-change memory material Ge2Sb2Te5. Using realistic structural models of Konstantinou et. al. [Nat. Commun. 10, 3065 (2019)], we…
Using the semiclassical quantum Boltzmann equation (QBE), we numerically calculate the DC transport properties of bilayer graphene near charge neutrality. We find, in contrast to prior discussions, that phonon scattering is crucial even at…
Achieving low thermal conductivity and good electrical properties is a crucial condition for thermal energy harvesting materials. Nanostructuring offers a very powerful tool to address both requirements: in nanostructured materials,…
Heat transport can be modelled with a variety of approaches in real space (using molecular dynamics) or in reciprocal space (using the Boltzmann transport equation). Employing two conceptually different approaches of each type, we study…
Fundamental insight into lattice dynamics and phonon transport is critical to the efficient manipulation of heat flow, which is one of the appealing thermophysical problems with enormous practical implications. Phosphorene, a novel…
The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport…
We investigate the transport of electrons in disordered and pristine graphene devices. Fano shot noise, a standard metric to assess the mechanism for electronic transport in mesoscopic devices, has been shown to produce almost the same…
The concept of coherence is one of the fundamental phenomena in electronics and optics. In addition to electron and photon, phonon, is another important energy and information carrier in nature. Without any doubt, exploration of the phonon…
We report the inclusion of phonon scattering to our recently established numerical package QmeQ for transport in quantum dot systems. This enables straightforward calculations for a large variety of devices. As examples we show (i)…
Flat-band (FB) materials have emerged as promising platforms for exploring exotic quantum phases. While numerous candidates have recently been identified through spectroscopic techniques such as angle-resolved photoemission spectroscopy,…