Related papers: Complex band structure and electronic transmission
The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…
We report conductance measurements on multiwall carbon nanotubes in a perpendicular magnetic field. A gate electrode with large capacitance is used to considerably vary the nanotube Fermi level. This enables us to search for signatures of…
Achieving highly transmitting molecular junctions through resonant transport at low bias is key to the next-generation low-power molecular devices. Although, resonant transport in molecular junctions was observed by connecting a molecule…
Using a break junction technique, we find a clear signature for the formation of conducting hybrid junctions composed of a single organic molecule (benzene, naphthalene or anthracene) connected to chains of platinum atoms. The hybrid…
The performance of carbon nanotube (CNT) cables, a contender for copper-wire replacement, is tied to its metallic and semi-conducting-like conductivity responses with temperature; the origin of the semi-conducting-like response however is…
Networks of nanowires and nanosheets are important for many applications in printed electronics. However, the network conductivity and mobility are usually limited by the inter-particle junction resistance, a property that is challenging to…
The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band gaps, band structure and projected density-of-states. Contrary…
The electronic structure of an isostructural series of molecular conductors, {\beta}'-X[Pd(dmit)_2]_2 is systematically studied by a first-principles method based on the density-functional theory. The calculated band structures are fitted…
Thermopower measurements of molecular junctions have recently gained interest as a characterization technique that supplements the more traditional conductance measurements. Here we investigate the electronic conductance and thermopower of…
Single-crystal organic field-effect transistors (OFETs) based on p-channel molecular semiconductors have led to breakthrough carrier mobilities and to the observation of band-like transport. These results represent the limit in our quest…
Over the last two decades a plethora of new thermoelectric materials, their alloys, and their nanostructures were synthesized. The ZT figure of merit, which quantifies the thermoelectric efficiency of these materials increased from values…
We study theoretically the electronic structure, transport and optical properties for a zigzag single-wall carbon nanotube connected to two normal conductor leads under the irradiation of an external electromagnetic field at low…
Electron transport through nanodevices of atoms in a single-layer rectangular arrangement with free (open) boundary conditions parallel to the direction of the current flow is studied within the single-band tight binding model. The Landauer…
Recent models of the decay out of superdeformed bands can broadly be divided into two categories. One approach is based on the similarity between the tunneling process involved in the decay and that involved in the fusion of heavy ions, and…
We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ``heterostructures'' composed of chemically well-defined atomic groups, and…
The success of all-graphene electronics is severely hindered by the challenging realization and subsequent integration of semiconducting channels and metallic contacts. Here, we comprehensively investigate the electronic transport across…
Electron transport and quantum conductance through an armchair graphene and its oxidized graphene- containing form were investigated by the density functional theory (DFT) method and the implementation of the non-equilibrium Green function…
We have studied the optical conductivity of two-dimensional (2D) semiconducting transition metal dichalcogenides (STMDC) using ab-initio density functional theory (DFT). We find that this class of materials presents large optical response…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…