Confined structures presumably offer enhanced performance of thermoelectric devices. 1) Interfaces and boundaries create scattering sites for phonons, which reduces the thermal conductivity. 2) Reduced dimensionality increases the local density of states near the Fermi level, which increases the Seebeck coefficient. From these two phenomena, the net effect should be an increase in ZT, the perfo...

Using molecules as functional units for electronic device application[1] is an interesting perspective and a possible goal of nano-electronics. Work in this field has clearly demonstrated that many of the important molecular device characteristics relate specifically to a strong coupling between the atomic and the electronic degrees of freedom. However, from a theoretical point of view, the acc...

Graphene nanoribbons (GNRs) are the most important emerging structures for nanoelectronic and sensor applications. GNRs with perfect lattices have been extensively studied, but fabricated contain lattice defects effect of which on their electronic properties has not studied enough. In this paper, we apply Non-Equilibrium Green's function (NEGF) method combined tight-binding Hamiltonians to inve...

We assess the viability of topological semimetals for application in advanced interconnect technology, where conductor size is on order a few nanometers and grain boundaries are expected to be prevalent. investigate electron transport properties boundary scattering thin films CoSi CoGe using first-principles calculations combined with Non-Equilibrium Green's Function (NEGF) technique. Unlike co...

The Seebeck coefficient is an important quantity in determining the thermoelectric efficiency of a material. Phosphorene two-dimensional material with puckered structure, which makes its properties anisotropic. In this work, phosphorene nanodisk (PDisk) radius 3.1 nm connected to two zigzag nanoribbons studied, numerically, by tight-binding and non-equilibrium Green’s function (NEGF) methods pr...

Considering von Neumann expression for reduced density matrix as thermodynamic entropy of a system strongly coupled to baths, we use nonequilibrium Green's function (NEGF) techniques derive bath and energy resolved expressions entropy, production, information flows. The consideration is consistent with dynamic (quantum transport) description reduce expected forms in limiting cases weak coupling...

We use `p estimates together with Brascamp-Lieb inequalities to obtain bounds on the variance of the solution u" to the elliptic equation r" a(x="; ')r"u" = r" f . The variance is shown to be O("r) where the exponent r depends on the contrast of a(x; '). In two dimensions, we show that variance of the Greens function of the above elliptic operator is bounded. We also obtain decay rates for the ...

The discovery of spin-polarized states at the surface of three-dimensional topological insulators (TI) like Bi2Te3 and Bi2Se3 motivates intense interests in possible electrical measurements demonstrating unique signatures of these unusual states. Here we show that a three-terminal potentiometric set-up can be used to probe them by measuring the voltage change of a detectingmagnet upon reversing...

In this paper, utilising the non-equilibrium Green’s function (NEGF) formalism within new device simulator NESS (Nano-Electronic Software Simulator) developed at University of Glasgow’s Device Modelling Group, we present quantum mechanical simulations current flow in double-barrier III-V GaAs-AlGaAs nanowire resonant tunneling diodes (RTDs). is a fast and modular Technology Computer Aided Desig...