Related papers: Scalable first-principles-informed quantum transpo…
We develop a simulation framework for electrostatic and transport modeling of 2D Topological insulator field-effect transistor (2D TIFETs), based solely on first-principles calculations using density functional theory (DFT). We find that…
The orientational dependence of charge carrier mobilities in organic semiconductor crystals and the correlation with the crystal structure are investigated by means of quantum chemical first principles calculations combined with a model…
Details are presented of an efficient formalism for calculating transmission and reflection matrices from first principles in layered materials. Within the framework of spin density functional theory and using tight-binding muffin-tin…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
We develop a theory for the maximum achievable mobility in modulation-doped 2D GaAs-AlGaAs semiconductor structures by considering the momentum scattering of the 2D carriers by the remote ionized dopants which must invariably be present in…
The transport properties of disordered systems are known to depend critically on dimensionality. We study the diffusion coefficient of a quantum particle confined to a lattice on the surface of a tube, where it scales between the 1D and 2D…
Quantum-confined semiconductor structures are the cornerstone of modern-day electronics. Spatial confinement in these structures leads to formation of discrete low-dimensional subbands. At room temperature, carriers transfer among different…
The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…
The resistivity scaling of metals is a crucial limiting factor for further downscaling of interconnects in nanoelectronic devices that affects signal delay, heat production, and energy consumption. Here, we generalize a commonly considered…
We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from…
The quantum transport formalism based on tight-binding models is known to be powerful in dealing with a wide range of open physical systems subject to external driving forces but is, at the same time, limited by the memory requirement's…
Accurately modelling many-body quantum transport systems poses a challenge both conceptually and computationally due to the growth of the Hilbert space and the multi-scale nature of the geometries and couplings present in most naturally…
There has been a recent surge of interest in understanding charge transport at atomic scales. The motivations are myriad, including understanding the conductance properties of peptides measured experimentally. In this study, we propose a…
I explore a theory of transport and optical properties of strange metallic carriers in strongly correlated systems that follows from assuming that the diffusion constant has reached its quantum limit $D=\hbar/m$, and that such quantum…
Nanoelectronics requires the development of a priori technology evaluation for materials and device design that takes into account quantum physical effects and the explicit chemical nature at the atomic scale. Here, we present a…
We investigate nonlinear transport properties of quantum conductors in response to both electrical and thermal driving forces. Within scattering approach, we determine the nonequilibrium screening potential of a generic mesoscopic system…
In recent years, predictive computational modeling has become a cornerstone for the study of fundamental electronic, optical, and thermal properties in complex forms of condensed matter, including Dirac and topological materials. The…
The effective transport properties of heterogeneous nanoscale materials and structures are affected by several geometrical and physical factors. Among them the presence of imperfect interfaces plays a central role being often at the origin…
The ab-initio theory of low-field electronic transport properties such as carrier mobility in semiconductors is well-established. However, an equivalent treatment of electronic fluctuations about a non-equilibrium steady state, which are…
We provide a broad review of fundamental electronic properties of two-dimensional graphene with the emphasis on density and temperature dependent carrier transport in doped or gated graphene structures. A salient feature of our review is a…