Related papers: Defect engineering of the electronic transport thr…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
Electrical and thermal transport properties of C60 molecules are investigated with density-functional-theory based calculations. These calculations suggest that the optimum contact geometry for an electrode terminated with a single-Au atom…
We examine theoretically coherent electron transport through the single-molecule magnet Mn$_{12}$, bridged between Au(111) electrodes, using the non-equilibrium Green's function method and the density-functional theory. We analyze the…
The rational design of single molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here we explore the relationship between chemical substituents and the conductance of…
Bridging the difference in atomic structure between experiments and theoretical calculations and exploring quantum confinement effects in thin electrodes (leads) are both important issues in molecular electronics. To address these issues,…
The interplay between electron-electron interactions and weak localization (or anti-localization) phenomena in two-dimensional systems can significantly enhance the superconducting transition temperature. We develop the theory of quantum…
We calculate electron transport through molecular monolayers of saturated alkanes with point defects from first principles. Single defects (incorporated Au ions, kinks, dangling bonds) produce deep localized levels in the gap between…
The transport properties of electrons in graphene $p$-$n$ junction with uniform Kekul\'e lattice distortion have been studied using the tight-binding model and the Landauer-B\"uttiker formalism combined with the nonequilibrium Green's…
First-principles calculations are employed to explore avenues to increase the N\'eel temperature ($T_{\mathrm{N}}$) of the magnetoelectric antiferromagnet Cr$_2$O$_3$ through doping. Employing the hybrid functional method, we calculate the…
Native point defects, defect complexes, and oxygen impurities in BaCuChF were studied using density functional theory calculations, self-consistent thermodynamic simulations, and various experimental techniques. Unintentional p-type…
We study a tight binding model including both on site disorder and coupling of the electrons to randomly oriented magnetic moments. The transport properties are calculated via the Kubo-Greenwood scheme, using the exact eigenstates of the…
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…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
Ambipolar charge carrier transport in Copper phthalocyanine (CuPc) is studied experimentally in field-effect transistors and metal-insulator-semiconductor diodes at various temperatures. The electronic structure and the transport properties…
Band structure calculations are presented for large supercells of Ba$_2$CuO$_4$ (BCO) with O-vacancies in planar or apic al positions, and of superoxygenated La$_2$CuO$_4$ (LCO) with oxygen interstitials in the La$_2$O$_2$ layers. It is…
Defect formation in LiF, which is used as an observation window in ramp and shock experi- ments, has significant effects on its transmission properties. Given the extreme conditions of the experiments it is hard to measure the change in…
The transmission of the electron across the single normal metal-graphene (NG) and normal-metal-graphene-normal-metal (NGN) junctions has been investigated. For the single NG junction, the profile of the maximum transmission which has been…
Defect engineering has arisen as a promising approach to tune and optimise the adsorptive performance of metal-organic frameworks. However, the balance between enhanced adsorption and structural stability remains an open question. Here both…
Using Density functional theory and non-equilibrium Green's function formalism, spin dependent electron transport in Fe/Mo$_x$Cr$_{1-x}$S$_2$/Fe magnetic tunnel junction is studied. Spin transport for different thicknesses (1, 3, 5, and 7…
We numerically investigate the electronic transport properties between two mesoscopic graphene disks with a twist by employing the density functional theory coupled with non-equilibrium Green's function technique. By attaching two graphene…