Related papers: Scalable first-principles-informed quantum transpo…
Two-dimensional (2D) semiconductors have demonstrated great potential for next-generation electronics and optoelectronics. However, the current 2D semiconductors suffer from intrinsically low carrier mobility at room temperature, which…
Two-dimensional transition metal dichalcogenides (TMDCs) have properties attractive for optoelectronic and quantum applications. A crucial element for devices is the metal-semiconductor interface. However, high contact resistances have…
In transport experiments the quantum nature of matter becomes directly evident when changes in conductance occur only in discrete steps, with a size determined solely by Planck's constant h. The observations of quantized steps in the…
Electron transport is theoretically investigated in a molecular device made of anthracene molecule attached to the electrodes by thiol end groups in two different configurations (para and meta, respectively). Molecular system is described…
We develop a practical first-principles methodology to determine nonradiative carrier capture coefficients at defects in semiconductors. We consider transitions that occur via multiphonon emission. Parameters in the theory, including…
Two-dimensional (2D) materials have captured the attention of the scientific community due to the wide range of unique properties at nanometer-scale thicknesses. While significant exploratory research in 2D materials has been achieved, the…
Quantum transport is strongly influenced by interference with phase relations that depend sensitively on the scattering medium. Since even small changes in the geometry of the medium can turn constructive interference to destructive, a…
We present a first-principle numerical study of charge transport in a realistic two-dimensional tight-binding model of organic molecular semiconductors. We use the Hybrid Monte Carlo (HMC) algorithm to simulate the full quantum dynamics of…
Carrier mobility in bulk semiconductors is typically governed by electron-phonon (e-ph) scattering. In nanostructures, spatial confinement can lead to significant surface scattering, lowering mobility and breaking the spatial homogeneity…
Nanoscale electronic transport is of intense technological interest, with applications ranging from semiconducting devices and molecular junctions to charge migration in biological systems. Most explicit theoretical approaches treat…
Understanding the electronic and phononic transport properties of junctions consisting of a scattering region such as a nanoscale matters or molecules connected to two or more electrodes is the central basis for future nano and molecular…
We present a theoretical approach to describe the 2D transport properties of the surfaces of three dimensional topological insulators (3DTIs) including disorder and phonon scattering effects. The method that we present is able to take into…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
We report a theory for analyzing nonlinear DC transport properties of mesoscopic or nanoscopic normal-superconducting (N-S) systems. Special attention was paid such that our theory satisfies gauge invariance. At the linear transport regime…
Charge transport in disordered two-dimensional (2D) systems showcases a myriad of unique phenomenologies that highlight different aspects of the underlying quantum dynamics. Electrons in such systems undergo a crossover from ballistic…
Two-dimensional semiconductors are structurally ideal channel materials for the ultimate atomic electronics after silicon era. A long-standing puzzle is the low carrier mobility ({\mu}) in them as compared with corresponding bulk…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
Two-dimensional (2D) materials for their versatile band structures and strictly 2D nature have attracted considerable attention over the past decade. Graphene is a robust material for spintronics owing to its weak spin-orbit and hyperfine…
A model is developed for a detailed investigation of the current flowing through a cylindrical nanosize MOSFET with a close gate electrode. The quantum mechanical features of the lateral charge transport are described by Wigner distribution…
One of the basic assumptions in organic field-effect transistors, the most fundamental device unit in organic electronics, is that charge transport occurs two-dimensionally in the first few molecular layers near the dielectric interface.…