Related papers: Complex band structure and electronic transmission
We present an atomistic self-consistent study of the electronic and transport properties of semiconducting carbon nanotube in contact with metal electrodes of different work functions, which shows simultaneous electron and hole doping…
We combine {\em ab initio} density functional theory (DFT) structural studies with DFT-based nonequilibrium Green function calculations to investigate how the presence of non-hexagonal rings affects electronic transport in graphitic…
We present an open-system quantum-mechanical 3D real-space study of the conduction band structure and conductive properties of two semiconductor systems, interesting for their beyond-Moore and quantum computing applications: phosphorus…
Solution-processed networks of semiconducting, single-walled carbon nanotubes (SWCNTs) have attracted considerable attention as materials for next-generation electronic devices and circuits. However, the impact of the SWCNT network…
Theory of the remote Coulomb impurity scattering in single--wall carbon nanotubes is developed within one--electron approximation. Boltzmann equation is solved within drift--diffusion model to obtain the tube conductivity. The conductivity…
In this paper, electrical and electronic properties of strained mono-layer InTe for two structures, $\alpha$, and $\beta$ phases, is investigated. The band structure is obtained using density functional theory (DFT). The minimum energy and…
The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…
Transport through semiconductor nanostructures is a quantum-coherent process. This paper focuses on systems in which the electron's dynamics is ballistic and the transport is dominated by the scattering from structure boundaries. Opposite…
Two-terminal spintronic devices remain challenging to model under realistic operating conditions, where the interplay of complex electronic structures, correlation effects and bias-driven non-equilibrium dynamics may significantly impact…
We consider electronic transport through a single-molecule junction where the molecule has a degenerate spectrum. Unlike previous transport models, and theories a rate-equations description is no longer possible, and the quantum coherences…
The temperature dependences of the electric-transport properties of the two-dimensional organic conductors beta"-(BEDT-TTF)2SF5CH2CF2SO3, beta"-(d8-BEDT-TTF)2SF5CH2CF2SO3, and beta"-(BEDT-TTF)2SF5CHFSO3 are measured by dc methods in and…
Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…
New two diemensional structures nanoribbon including phosphorus and germanium atoms are introduced for the nanoelectronic applications. Under various bias voltages, the electronic transport in the systems have been studied within the…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
We show that when a molecular junction is under an external bias, its properties can not be uniquely determined by the total electron density in the same manner as the density functional theory (DFT) for ground state (GS) properties. In…
We characterize the transport properties of functionalized graphene nanoribbons using extensive first-principles calculations based on density functional theory (DFT) that encompass both monovalent and divalent ligands, hydrogenated defects…
We present a simple model of electrical transport through a metal-molecule-metal nanojunction that includes charging effects as well as aspects of the electronic structure of the molecule. The interplay of a large charging energy and an…
The recent fabrication of graphene nanoribbon (GNR) field-effect transistors poses a challenge for first-principles modeling of carbon nanoelectronics due to many thousand atoms present in the device. The state of the art quantum transport…
We present a study on the quantum transport properties of chemically functionalized metallic double-walled carbon nanotubes (DWNTs) with lengths reaching the micrometer scale. First-principles calculations evidence that, for coaxial tubes…
The electronic structure of organic-inorganic interfaces often feature resonances originating from discrete molecular orbitals coupled to continuum lead states. An example are molecular junctions, individual molecules bridging electrodes,…