First-principles investigation of polytypic defects in InP.

In this paper we study polytypic defects in Indium Phosphide (InP) using the complementary first-principles methods of density functional theory and non-equilibrium Greens functions. Specifically we study interfaces between the ground state Zincblende crystal structure and the meta-stable Wurtzite phase, with an emphasis on the rotational twin plane defect, which forms due to the polytypic nature of InP. We found that the transition of the band structure across the interface is anisotropic and lasts 7 nm (3.

Planar Junctionless Field-Effect Transistor for Detecting Biomolecular Interactions.

Label-free field-effect transistor-based immunosensors are promising candidates for proteomics and peptidomics-based diagnostics and therapeutics due to their high multiplexing capability, fast response time, and ability to increase the sensor sensitivity due to the short length of peptides. In this work, planar junctionless field-effect transistor sensors (FETs) were fabricated and characterized for pH sensing. The device with SiO gate oxide has shown voltage sensitivity of 41.

Computational study of oxide stoichiometry and variability in the Al/AlOx/Al tunnel junction.

Aluminium tunnel junctions are key components of a wide variety of electronic devices. These superconducting tunnel junctions, known as Josephson Junctions (JJ's) are one of the main components of superconducting qubits, a favourite qubit technology in the race for working quantum computers. In this simulation study our JJ configurations are modelled as two aluminium electrodes which are separated by a thin layer of amorphous aluminium oxide.

Comprehensive Analytical Modelling of an Absolute pH Sensor.

In this work, we present a comprehensive analytical model and results for an absolute pH sensor. Our work aims to address critical scientific issues such as: (1) the impact of the oxide degradation (sensing interface deterioration) on the sensor's performance and (2) how to achieve a measurement of the absolute ion activity. The methods described here are based on analytical equations which we have derived and implemented in MATLAB code to execute the numerical experiments.

Simulation and Modeling of Novel Electronic Device Architectures with NESS (Nano-Electronic Simulation Software): A Modular Nano TCAD Simulation Framework.

The modeling of nano-electronic devices is a cost-effective approach for optimizing the semiconductor device performance and for guiding the fabrication technology. In this paper, we present the capabilities of the new flexible multi-scale nano TCAD simulation software called Nano-Electronic Simulation Software (NESS). NESS is designed to study the charge transport in contemporary and novel ultra-scaled semiconductor devices.

Influence of the Contact Geometry and Counterions on the Current Flow and Charge Transfer in Polyoxometalate Molecular Junctions: A Density Functional Theory Study.

Polyoxometalates (POMs) are promising candidates for molecular electronic applications because (1) they are inorganic molecules, which have better CMOS compatibility compared to organic molecules; (2) they are easily synthesized in a one-pot reaction from metal oxides (MO ) (where the metal M can be, e.g., W, V, or Mo, and is an integer between 4 and 7); (3) POMs can self-assemble to form various shapes and configurations, and thus the chemical synthesis can be tailored for specific device performance; and (4) they are redox-active with multiple states that have a very low voltage switching between polarized states.

Quantum simulation investigation of work-function variation in nanowire tunnel FETs.

The variability induced by the work-function variation (WFV) in p-type ultra-scaled nanowire tunnel FET (TFET) has been studied by using the Non-Equilibrium Green's Function module implemented in University of Glasgow quantum transport simulator called NESS. To provide a thorough insight into the influence of WFV, we have simulated 250 atomistically different nanowire TFETs and the obtained results are compared to nanowire MOSFETs first. Our statistical simulations reveal that the threshold voltage (V ) variations of MOSFETs and TFETs are comparable, whereas the on-current (I ) and off-current (I ) variations of TFETs are smaller and higher, respectively in comparison to the MOSFET.

Full-band quantum transport simulation in the presence of hole-phonon interactions using a mode-space k·p approach.

Fabrication techniques at the nanometer scale offer potential opportunities to access single-dopant features in nanoscale transistors. Here, we report full-band quantum transport simulations with hole-phonon interactions through a device consisting of two gates-all-around in series and a p-type Si nanowire channel with a single dopant within each gated region. For this purpose, we have developed and implemented a mode-space-based full-band quantum transport simulator with phonon scattering using the six-band k · p method.

Simulation Study of Surface Transfer Doping of Hydrogenated Diamond by MoO and VO Metal Oxides.

In this work, we investigate the surface transfer doping process that is induced between hydrogen-terminated (100) diamond and the metal oxides, MoO and VO, through simulation using a semi-empirical Density Functional Theory (DFT) method. DFT was used to calculate the band structure and charge transfer process between these oxide materials and hydrogen terminated diamond. Analysis of the band structures, density of states, Mulliken charges, adsorption energies and position of the Valence Band Minima (VBM) and Conduction Band Minima (CBM) energy levels shows that both oxides act as electron acceptors and inject holes into the diamond structure.

Design and fabrication of memory devices based on nanoscale polyoxometalate clusters.

Flash memory devices--that is, non-volatile computer storage media that can be electrically erased and reprogrammed--are vital for portable electronics, but the scaling down of metal-oxide-semiconductor (MOS) flash memory to sizes of below ten nanometres per data cell presents challenges. Molecules have been proposed to replace MOS flash memory, but they suffer from low electrical conductivity, high resistance, low device yield, and finite thermal stability, limiting their integration into current MOS technologies. Although great advances have been made in the pursuit of molecule-based flash memory, there are a number of significant barriers to the realization of devices using conventional MOS technologies.

Influence of low-symmetry distortions on electron transport through metal atom chains: when is a molecular wire really "broken"?

In the field of molecular electronics, an intimate link between the delocalization of molecular orbitals and their ability to support current flow is often assumed. Delocalization, in turn, is generally regarded as being synonymous with structural symmetry, for example, in the lengths of the bonds along a molecular wire. In this work, we use density functional theory in combination with nonequilibrium Green's functions to show that precisely the opposite is true in the extended metal atom chain Cr(3)(dpa)(4)(NCS)(2) where the delocalized π framework has previously been proposed to be the dominant conduction pathway.

Efficient spin filtering through cobalt-based extended metal atom chains.

Density functional theory in conjunction with nonequilibrium Green's functions has been used to explore charge transport through the cobalt-based extended metal atom chain, Co(3)(dpa)(4)(NCS)(2). The isolated molecule has a doublet ground state, and the singly occupied sigma nonbonding orbital proves to be the dominant transport channel, providing spin filtering efficiencies in excess of 90%. The metal chain differs from typical organic conductors in that the pi orbitals that form the contact with the gold electrode are orthogonal to the transport channel.