Related papers: Defect engineering of the electronic transport thr…
We present results of electronic structure and transport calculations for metallic interfaces, based on density functional theory and the non-equilibrium Green's functions method. Starting from the electronic structure of smooth Al, Cu, Ag,…
The transport and fluctuation properties of organic molecules ordered parallel between two Au contact leads are investigated by the method of surface Green function. From first-principles simulation the relevant hopping parameters are…
Various types of defects in MoS2 monolayers and their influence on the electronic structure and transport properties have been studied using the Density-Functional based Tight-Binding method in conjunction with the Green's Function…
Quantum transport properties through some multilevel quantum dots sandwiched between two metallic contacts are investigated by the use of Green's function technique. Here we do parametric calculations, based on the tight-binding model, to…
Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact. Our motivation is the…
The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral…
Transport measurements have revealed several exotic electronic properties of graphene. The possibility to influence the electronic structure and hence control the conductivity by adsorption or doping with adatoms is crucial in view of…
Defect engineering can improve the linked charge, spin, and lattice behavior of thermoelectric topological insulators. Using density functional theory with spin orbit coupling, we study structural, electronic, optical, thermoelectric,…
Defect engineering offers an important route to property tuning of nanostructured coatings for advanced applications. Transition metal nitrides, such as CrN, are widely used for their mechanical resilience, but their nitrogen-rich analogue…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
This work examines the influence of thickness on the electrical transport properties of mechanically exfoliated two-dimensional SnSe$_2$ nanosheets, derived from the bulk single crystal. Contrary to conventional trend observed in…
Imperfections in the crystal structure, such as point defects, can strongly modify the optical and transport properties of materials. Here, we study the effect of point defects on the optical and DC conductivities of single layers of…
Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…
The chapter combines analytical (statistical-thermodynamic and kinetic) with numerical (Kubo-Greenwood-formalism-based) approaches used to ascertain an influence of the configurations of point (impurities, vacancies) and line (grain…
We study the variation of electron transmission through Au-S-benzene-S-Au junctions and related systems as a function of the structure of the Au:S contacts. For junctions with semi-infinite flat Au(111) electrodes, the highly coordinated…
We uncover a dual mechanism by which oxygen defects suppress superconductivity in the bilayer nickelate La$_3$Ni$_2$O$_{7+\delta}$ using density functional theory, dynamical mean-field theory, and functional renormalization group analysis.…
Two-dimensional (2D) transition-metal dichalcogenides (TMDC) are considered highly promising platforms for next-generation optoelectronic devices. Owing to its atomically thin structure, device performance is strongly impacted by a minute…
Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…
We study electron transport properties of some molecular wires and a unconventional disordered thin film within the tight-binding framework using Green's function technique. We show that electron transport is significantly affected by…
We investigate the electronic transport properties of semiconducting ($m$,$n$) carbon nanotubes (CNTs) on the mesoscopic length scale with arbitrarily distributed realistic defects. The study is done by performing quantum transport…