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 (3.5 nm). Due to this, a crystal-phase quantum well would require a minimal width of 10 nm, which eliminates rotational twin planes as possible quantum wells. We also found that for conducting current, the interfaces increase conductivity along the defect-plane ([11[Formula: see text]]), whereas due to real growth limitations, despite the interfaces reducing conductivity across the defect-plane ([111]), we found that a high degree of polytypic defects are still desirable. This was argued to be the case, due to a higher fraction of Wurtzite segments in a highly phase-intermixed system.

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 SiO2 gate oxide has shown voltage sensitivity of 41.8 ± 1.4, 39.9 ± 1.4, 39.0 ± 1.1, and 37.6 ± 1.0 mV/pH for constant drain currents of 5, 10, 20, and 50 nA, respectively, with a drain to source voltage of 0.05 V. The drift analysis shows a stability over time of -18 nA/h (pH 7.75), -3.5 nA/h (pH 6.84), -0.5 nA/h (pH 4.91), 0.5 nA/h (pH 3.43), corresponding to a pH drift of -0.45, -0.09, -0.01, and 0.01 per h. Theoretical modeling and simulation resulted in a mean value of the surface states of 3.8 × 1015/cm2 with a standard deviation of 3.6 × 1015/cm2. We have experimentally verified the number of surface sites due to APTES, peptide, and protein immobilization, which is in line with the theoretical calculations for FETs to be used for detecting peptide-protein interactions for future applications.

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. There is limited understanding of how the structure of the amorphous oxide barrier affects the performance and shortcomings of JJ systems. In this paper we present a computational study which combines molecular dynamics, atomistic semi-empirical methods (Density Functional Tight Binding) and non-equilibrium Green's function to study the electronic structure and current flow of these junction devices. Our results suggest that the atomic nature of the amorphous barrier linked to aluminum-oxygen coordination sensitively affects the current-voltage (IV) characteristics, resistance and critical current. Oxide stoichiometry is an important parameter that can lead to variation in resistance and critical currents of several orders of magnitude. The simulations further illustrate the variability that arises due to small differences in atomic structure across amorphous barriers with the same stoichiometry, density and barrier length. Our results also confirm that the charge transport through the barrier is dominated by metallic conduction pathways.

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. The main results of our work show that the depletion width of the sensors is strongly influenced by the pH and the variations of the same depletion width as a function of the pH is significantly smaller for hafnium dioxide in comparison to silicon dioxide. We propose a method to determine the absolute pH using a dual capacitance system, which can be mapped to unequivocally determine the acidity. We compare the impact of degradation in two materials: SiO2 and HfO2, and we illustrate the acidity determination with the functioning of a dual device with SiO2.

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. In order to simulate the charge transport in such ultra-scaled devices with complex architectures and design, we have developed numerous simulation modules based on various simulation approaches. Currently, NESS contains a drift-diffusion, Kubo-Greenwood, and non-equilibrium Green's function (NEGF) modules. All modules are numerical solvers which are implemented in the C++ programming language, and all of them are linked and solved self-consistently with the Poisson equation. Here, we have deployed some of those modules to showcase the capabilities of NESS to simulate advanced nano-scale semiconductor devices. The devices simulated in this paper are chosen to represent the current state-of-the-art and future technologies where quantum mechanical effects play an important role. Our examples include ultra-scaled nanowire transistors, tunnel transistors, resonant tunneling diodes, and negative capacitance transistors. Our results show that NESS is a robust, fast, and reliable simulation platform which can accurately predict and describe the underlying physics in novel ultra-scaled electronic 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 x ) (where the metal M can be, e.g., W, V, or Mo, and x 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. However, a deep understanding is required if we are to make commercial molecular devices a reality. Simulation and modeling are the most time efficient and cost-effective methods to evaluate a potential device performance. Here, we use density functional theory in combination with nonequilibrium Green's function to study the transport properties of [W18O54(SO3)2]4-, a POM cluster, in a variety of molecular junction configurations. Our calculations reveal that the transport profile not only is linked to the electronic structure of the molecule but also is influenced by contact geometry and presence of ions. More specifically, the contact geometry and the number of bonds between the POM and the electrodes determine the current flow. Hence, strong and reproducible contact between the leads and the molecule is mandatory to establish a reliable fabrication process. Moreover, although often ignored, our simulations show that the charge balancing counterions activate the conductance channels intrinsic to the molecule, leading to a dramatic increase in the computed current at low bias. Therefore, the role of these counterions cannot be ignored when molecular based devices are fabricated. In summary, this work shows that the current transport in POM junctions is determined by not only the contact geometry between the molecule and the electrode but also the presence of ions around the molecule. This significantly impacts the transport properties in such nanoscale molecular electronic devices.

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 th) variations of MOSFETs and TFETs are comparable, whereas the on-current (I on) and off-current (I off) variations of TFETs are smaller and higher, respectively in comparison to the MOSFET. Based on the results of the simulations, we have provided a physical insight into the variations of the I on and I off currents. Then, we compared the nanowire and Fin TFETs structures with different oxide thickness in terms of the WFV-induced variability. The results show that WFV has a strongest impact on the I off, and moderate effect on the I on and V th in nanowire TFET with smaller oxide thickness. Lastly, it is found that compared with the random discrete dopants, WFV is a relatively weaker variability source in ultra-scaled nanowire TFETs, especially from the point of view of I on variation.

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. Based on the non-equilibrium Green's function formalism and self-consistent Born's approximation, an expression for the hole-phonon interaction self-energy within the mode-space representation is introduced.

Simulation Study of Surface Transfer Doping of Hydrogenated Diamond by MoO3 and V2O5 Metal Oxides.

In this work, we investigate the surface transfer doping process that is induced between hydrogen-terminated (100) diamond and the metal oxides, MoO3 and V2O5, 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. Hence, those metal oxides can be described as p-type doping materials for the diamond. Additionally, our work suggests that by depositing appropriate metal oxides in an oxygen rich atmosphere or using metal oxides with high stochiometric ration between oxygen and metal atoms could lead to an increase of the charge transfer between the diamond and oxide, leading to enhanced surface transfer doping.

Variability Predictions for the Next Technology Generations of n-type SixGe1-x Nanowire MOSFETs.

Using a state-of-the-art quantum transport simulator based on the effective mass approximation, we have thoroughly studied the impact of variability on Si x Ge 1 - x channel gate-all-around nanowire metal-oxide-semiconductor field-effect transistors (NWFETs) associated with random discrete dopants, line edge roughness, and metal gate granularity. Performance predictions of NWFETs with different cross-sectional shapes such as square, circle, and ellipse are also investigated. For each NWFETs, the effective masses have carefully been extracted from s p 3 d 5 s ∗ tight-binding band structures. In total, we have generated 7200 transistor samples and performed approximately 10,000 quantum transport simulations. Our statistical analysis reveals that metal gate granularity is dominant among the variability sources considered in this work. Assuming the parameters of the variability sources are the same, we have found that there is no significant difference of variability between SiGe and Si channel NWFETs.

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. Here we show that core-shell polyoxometalate (POM) molecules can act as candidate storage nodes for MOS flash memory. Realistic, industry-standard device simulations validate our approach at the nanometre scale, where the device performance is determined mainly by the number of molecules in the storage media and not by their position. To exploit the nature of the core-shell POM clusters, we show, at both the molecular and device level, that embedding [(Se(IV)O3)2](4-) as an oxidizable dopant in the cluster core allows the oxidation of the molecule to a [Se(v)2O6](2-) moiety containing a {Se(V)-Se(V)} bond (where curly brackets indicate a moiety, not a molecule) and reveals a new 5+ oxidation state for selenium. This new oxidation state can be observed at the device level, resulting in a new type of memory, which we call 'write-once-erase'. Taken together, these results show that POMs have the potential to be used as a realistic nanoscale flash memory. Also, the configuration of the doped POM core may lead to new types of electrical behaviour. This work suggests a route to the practical integration of configurable molecules in MOS technologies as the lithographic scales approach the molecular limit.

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. Low-symmetry distortions of the Cr(3) core do indeed reduce the effectiveness of these π channels, but this is largely irrelevant to electron transport at low bias simply because they lie far below the Fermi level. Instead, the dominant pathway is through higher-lying orbitals of σ symmetry, which remain essentially unperturbed by even quite substantial distortions. In fact, the conductance is actually increased marginally because the σ(nb) channel is displaced upward toward the Fermi level. These calculations indicate a subtle and counterintuitive relationship between structure and function in these metal chains that has important implications for the interpretation of data emerging from scanning tunnelling and atomic force microscopy experiments.

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. As a result, the rehybridization of these pi levels by the applied electric field has only a minor impact on the current, allowing spin filtering to persist even at biases in excess of 1 V.