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The effect of chemical doping on the ZSiNRs with Mn as passivating element replacing H atoms at one edge are investigated by first principles calculations.The structures optimized in the typical ferromagnetic and antiferromagnetic coupling…
A polaron model proposed as a possible mechanism for nonlinear conductance [Galperin M, Ratner M A, and Nitzan A 2005 Nano Lett. 5 125-30] is revisited with focus on the differences between the weak and strong molecule-lead coupling cases.…
Thermal properties have an outsized impact on efficiency and sensitivity of devices with nanoscale structures, such as in integrated electronic circuits. A number of thermal conductivity measurements for semiconductor nanostructures exist,…
The conductance resulting from resonant tunneling through a droplet of $N \sim 30$ electrons is used to measure its chemical potential $\mu_N$. Abrupt shifts of $\mu_N$ occur at sharply defined values of the magnetic field, at which the…
For a non-superconducting system, the electronic tunneling current through an insulating barrier is calculated, including interaction effects. The exact Hamiltonian of the full system is projected onto the subspaces of the "left" and…
Graphene nanoribbons and constrictions are envisaged as fundamental components of future carbon-based nanoelectronic and spintronic devices. At nanoscale, electronic effects in these devices depend heavily on the dimensions of the active…
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…
We describe a nonlinear interaction between charge currents and spin currents which arises from the energy dependence of the conductivity. This allows nonmagnetic contacts to be used for measuring and controlling spin signals. We choose…
High electrical conductance molecular nanowires are highly desirable components for future molecular-scale circuitry, but typically molecular wires act as tunnel barriers and their conductance decays exponentially with length. Here we…
We explore electron transport properties in molecular wires made of heterocyclic molecules (pyrrole, furan and thiophene) by using the Green's function technique. Parametric calculations are given based on the tight-binding model to…
Electronic states in nanographite ribbons with zigzag edges are studied using the extended Hubbard model with nearest neighbor Coulomb interactions. The nearest Coulomb interactions stabilize electronic states with the opposite electric…
Time-dependent nonequilibrium Green's functions are used to study electron transport properties in a device consisting of two linear chain leads and a time-dependent interleads coupling that is switched on non-adiabatically. We derive a…
In this work, a new theoretical approach to study the non-equilibrium transport properties of nanoscale systems coupled to metallic electrodes with strong electron-phonon interactions is presented. The proposed approach consists in a…
Graphene is a sturdy and chemically inert material exhibiting an exposed two-dimensional electron gas of high mobility. These combined properties enable the design of graphene composites either based on covalent or non- covalent coupling of…
Self-assembled functionalized nano particles are at the focus of a number of potential applications, in particular for molecular scale electronics devices. Here we perform experiments of self-assembly of 10 nm Au nano particles (NPs),…
Experimental observation of highly reduced thermal conductivity in surface-roughness dominated silicon nanowires have generated renewed interest in low-dimensional thermoelectric devices. Using a previous work where the scattering of…
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…
Thermoelectric effects allow the generation of electrical power from waste heat and the electrical control of cooling and heating. Remarkably, these effects are also highly sensitive to the asymmetry in the density of states around the…
Understanding of the electroluminescence (EL) mechanism in optoelectronic devices is important for further optimization of their efficiency and effectiveness. Here, a quantum mechanical approach is formulated for modeling EL processes in…
In this work, we study the thermal energy transport properties of twin graphene, which has been introduced recently as a new two-dimensional carbon nano structure. The thermal conductivity is investigated using non-equilibrium molecular…