Related papers: Scalable first-principles-informed quantum transpo…
Consider a network embedded in the 2D plane, where a particle diffuses along the edges of the network. It is clear that over short length scales a particle moves along a single edge and thus undergoes one-dimensional diffusion. However, on…
We report on a theoretical study of quantum charge transport in atomistic models of silicon nanowires with surface roughness-based disorder. Depending on the nanowires features (length, roughness profile) various conduction regimes are…
We derive new equations using the mixed-frame approach for one- and two-dimensional (axisymmetric) time-dependent radiation transport and the associated couplings with matter. Our formulation is multi-group and multi-angle and includes…
The scattering theory of quantum transport relates transport properties of disordered mesoscopic conductors to their transfer matrix $\bbox{T}$. We introduce a novel approach to the statistics of transport quantities which expresses the…
Organic semiconductors are indispensable for today's display technologies in form of organic light emitting diodes (OLEDs) and further optoelectronic applications. However, organic materials do not reach the same charge carrier mobility as…
We discuss the key steps that have to be followed to calculate coherent quantum transport in molecular and atomic-scale systems, making emphasis on the ab-initio Gaussian Embedded Cluster Method recently developed by the authors. We present…
The effective mass of charge carriers is a fundamental descriptor of the electronic structure of materials, and can be used to assess performance in electronics applications, or to screen for thermoelectrics and transparent conductors.…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to determine the electronic and vibrational symmeties in play, and…
Bismuth and its alloys provide a paradigm to realize three dimensional materials whose low-energy effective theory is given by Dirac equation in 3+1 dimensions. We study the quantum transport properties of three dimensional Dirac materials…
Transport is an important function in many network systems and understanding its behavior on biological, social, and technological networks is crucial for a wide range of applications. However, it is a property that is not well-understood…
Employing flux-grown single crystal WSe$_2$, we report charge carrier scattering behaviors measured in $h$-BN encapsulated monolayer field effect transistors. We perform quantum transport measurements across various hole densities and…
The study explores perpendicular transport through macroscopically inhomogeneous three-dimensional disordered conductors using mesoscopic methods (real-space Green function technique in a two-probe measuring geometry). The nanoscale samples…
Hopping transport, characterized by carrier tunneling between localized states, is a key mechanism in disordered materials such as organic semiconductors, perovskites, nitride alloys, and 2D material-based inks. Two main regimes are…
Spatial confinement and manipulation of charged carriers in semiconducting nanostructures are essential for realizing quantum electronic devices. Gate-defined nanostructures made of two-dimensional (2D) semiconducting transition metal…
The potential of semiconductors assembled from nanocrystals (NC semiconductors) has been demonstrated for a broad array of electronic and optoelectronic devices, including transistors, light emitting diodes, solar cells, photodetectors,…
Ever since modeling has become a mature part of proton exchange membrane fuel cell (PEMFC) research and development, it has been plagued by significant uncertainty lying in the detailed knowledge of material properties required.…
In this work, we investigate the electronic transport properties of curved two-dimensional quantum systems with a position-dependent mass (PDM). We found the Schr\"odinger equation for a general surface following the da Costa approach,…
Nonequilibrium quantum transport is of central importance in nanotechnology. Its description requires the understanding of strong electronic correlations, which couple atomic-scale phenomena to the nanoscale. So far, research in correlated…
Significant progress on parameter-free calculations of carrier mobilities in real materials has been made during the past decade; however, the role of various approximations remains unclear and a unified methodology is lacking. Here, we…