Related papers: Tunneling conductance of amine linked alkyl chains
We study the electronic and transport properties of two novel molecular wires made of atomic chains of carbon atoms (polyynes) capped with either, benzene-thiols or pyridines. While both molecules are structurally similar, the electrical…
Designing molecular nanowires with high electrical conductance that facilitate efficient charge transport over long distances is highly desirable for future molecular-scale circuitry. However, most molecular wires act as tunnel barriers,…
Effects of relative orientation of the molecules on electron transport in molecular devices are studied by non-equilibrium Green's function method based on density functional theory. In particular, two molecular devices, with the planer…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
We present a first-principles study of a coherent relationship between the optimized geometry and conductance of a three-aluminum-atom wire during its elongation process. Our simulation employs the most definite model including…
Tunneling spectroscopy between parallel two-dimensional (2D) electronic systems provides a powerful method to probe the underlying electronic properties by measuring tunneling conductance. In this work, we present a theoretical framework…
The conductance of a molecular junction is commonly determined by either charge-transfer-doping, where alignment of the Fermi energy to the molecular levels is achieved, or tunnelling through the tails of molecular resonances within the…
Negative differential conductance and tunneling characteristics of two-terminal graphene devices are observed before and after electric breakdown, respectively. The former is caused by the strong scattering under a high E-field, and the…
Molecules of bisthiolterthiophene have been adsorbed on the two facing gold electrodes of a mechanically controllable break junction in order to form metal-molecule(s)-metal junctions. Current-voltage (I-V) characteristics have been…
We have analyzed the atomic arrangements and quantum conductance of silver nanowires generated by mechanical elongation. The surface properties of Ag induce unexpected structural properties, as for example, predominance of high aspect ratio…
A comprehensive theory is presented for the voltage, temperature, and spatial dependence of the tunneling current between a scanning tunneling microscope (STM) tip and a metallic surface with an individual magnetic adatom. Modeling the…
Motivated by the exciting prediction of Multi-Weyl topological semimetals that are stabilized by point group symmetries [Phys. Rev. Lett. 108 (2012) 266802], we study tunneling phenomena for a class of anisotropic Multi-Weyl semimetals. We…
We investigate how different interface geometries of an Al/Al$_2$O$_3$ junction, a common component of modern tunnel devices, affect electron transport through the tunnel barrier. We study six distinct Al/Al$_2$O$_3$ interfaces which differ…
The electron transport through a monoatomic metallic wire connected to leads is investigated using the tight-binding Hamiltonian and Green's function technique. Analytical formulas for the transmittance are derived and M-atom oscillations…
We present a comprehensive study of the properties of the off-resonant conductance spectrum in oligomer nanojunctions between graphitic electrodes. By employing first-principle-based methods and the Landauer approach of quantum transport,…
Kohn's theory of Drude conductivity, established in a many-body framework, addresses even systems with disorder and correlation, besides the ordinary band metals (i.e. crystalline systems of independent electrons). Kohn's theory is here…
Understanding phonon transport at a molecular scale is fundamental to the development of high-performance thermoelectric materials for the conversion of waste heat into electricity. We have studied phonon and electron transport in alkane…
The structural, electronic and transport properties of metallocene molecules (MCp$_2$) and isolated or nanotube-encapsulated chains are studied by using a combination of density functional theory and non-equilibrium Green's functions. The…
Spin-dependent transport through two coupled single-level quantum dots weakly connected to ferromagnetic leads with collinear magnetizations is considered theoretically. Transport characteristics, including the current, linear and nonlinear…
Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling…