Nesta tese são apresentados estudos do impacto de armadilhas no desempenho elétrico de MOSFETs em nível de circuito e um simulador Ensamble Monte Carlo (EMC) é apresentado visando a análise do impacto de armadilhas em nível de dispositivo. O impacto de eventos de captura e emissão de portadores por armadilhas na performance e confiabilidade de circuitos é estudada. Para tanto, um simulador baseado em SPICE que leva em consideração a atividade de armadilhas em simulações transientes foi desenvolvido e é apresentado seguido de estudos de caso em células SRAM, circuitos combinacionais, ferramentas de SSTA e em osciladores em anel. Foi também desenvolvida uma ferramenta de simulação de dispositivo (TCAD) atomística baseada no método EMC para MOSFETs do tipo p. Este simulador é apresentado em detalhes e seu funcionamento é testado conceitualmente e através de comparações com ferramentas comerciais similares. / This thesis presents studies on the impact of charge traps in MOSFETs at the circuit level, and a Ensemble Monte Carlo (EMC) simulation tool is developed to perform analysis on trap impact on PMOSFETs. The impact of charge trapping on the performance and reliability of circuits is studied. A SPICE based simulator, which takes into account the trap activity in transient simulations, was developed and used on case studies of SRAM, combinational circuits, SSTA tools and ring oscillators. An atomistic device simulator (TCAD) for modeling of p-type MOSFETs based on the EMC simulation method was also developed. The simulator is explained in details and its well function is tested.

abstract: ABSTRACT An Ensemble Monte Carlo (EMC) computer code has been developed to simulate, semi-classically, spin-dependent electron transport in quasi two-dimensional (2D) III-V semiconductors. The code accounts for both three-dimensional (3D) and quasi-2D transport, utilizing either 3D or 2D scattering mechanisms, as appropriate. Phonon, alloy, interface roughness, and impurity scattering mechanisms are included, accounting for the Pauli Exclusion Principle via a rejection algorithm. The 2D carrier states are calculated via a self-consistent 1D Schrödinger-3D-Poisson solution in which the charge distribution of the 2D carriers in the quantization direction is taken as the spatial distribution of the squared envelope functions within the Hartree approximation. The wavefunctions, subband energies, and 2D scattering rates are updated periodically by solving a series of 1D Schrödinger wave equations (SWE) over the real-space domain of the device at fixed time intervals. The electrostatic potential is updated by periodically solving the 3D Poisson equation. Spin-polarized transport is modeled via a spin density-matrix formalism that accounts for D'yakanov-Perel (DP) scattering. Also, the code allows for the easy inclusion of additional scattering mechanisms and structural modifications to devices. As an application of the simulator, the current voltage characteristics of an InGaAs/InAlAs HEMT are simulated, corresponding to nanoscale III-V HEMTs currently being fabricated by Intel Corporation. The comparative effects of various scattering parameters, material properties and structural attributes are investigated and compared with experiments where reasonable agreement is obtained. The spatial evolution of spin-polarized carriers in prototypical Spin Field Effect Transistor (SpinFET) devices is then simulated. Studies of the spin coherence times in quasi-2D structures is first investigated and compared to experimental results. It is found that the simulated spin coherence times for GaAs structures are in reasonable agreement with experiment. The SpinFET structure studied is a scaled-down version of the InGaAs/InAlAs HEMT discussed in this work, in which spin-polarized carriers are injected at the source, and the coherence length is studied as a function of gate voltage via the Rashba effect. / Dissertation/Thesis / Ph.D. Electrical Engineering 2011

Nesta tese são apresentados estudos do impacto de armadilhas no desempenho elétrico de MOSFETs em nível de circuito e um simulador Ensamble Monte Carlo (EMC) é apresentado visando a análise do impacto de armadilhas em nível de dispositivo. O impacto de eventos de captura e emissão de portadores por armadilhas na performance e confiabilidade de circuitos é estudada. Para tanto, um simulador baseado em SPICE que leva em consideração a atividade de armadilhas em simulações transientes foi desenvolvido e é apresentado seguido de estudos de caso em células SRAM, circuitos combinacionais, ferramentas de SSTA e em osciladores em anel. Foi também desenvolvida uma ferramenta de simulação de dispositivo (TCAD) atomística baseada no método EMC para MOSFETs do tipo p. Este simulador é apresentado em detalhes e seu funcionamento é testado conceitualmente e através de comparações com ferramentas comerciais similares. / This thesis presents studies on the impact of charge traps in MOSFETs at the circuit level, and a Ensemble Monte Carlo (EMC) simulation tool is developed to perform analysis on trap impact on PMOSFETs. The impact of charge trapping on the performance and reliability of circuits is studied. A SPICE based simulator, which takes into account the trap activity in transient simulations, was developed and used on case studies of SRAM, combinational circuits, SSTA tools and ring oscillators. An atomistic device simulator (TCAD) for modeling of p-type MOSFETs based on the EMC simulation method was also developed. The simulator is explained in details and its well function is tested.

Nesta tese são apresentados estudos do impacto de armadilhas no desempenho elétrico de MOSFETs em nível de circuito e um simulador Ensamble Monte Carlo (EMC) é apresentado visando a análise do impacto de armadilhas em nível de dispositivo. O impacto de eventos de captura e emissão de portadores por armadilhas na performance e confiabilidade de circuitos é estudada. Para tanto, um simulador baseado em SPICE que leva em consideração a atividade de armadilhas em simulações transientes foi desenvolvido e é apresentado seguido de estudos de caso em células SRAM, circuitos combinacionais, ferramentas de SSTA e em osciladores em anel. Foi também desenvolvida uma ferramenta de simulação de dispositivo (TCAD) atomística baseada no método EMC para MOSFETs do tipo p. Este simulador é apresentado em detalhes e seu funcionamento é testado conceitualmente e através de comparações com ferramentas comerciais similares. / This thesis presents studies on the impact of charge traps in MOSFETs at the circuit level, and a Ensemble Monte Carlo (EMC) simulation tool is developed to perform analysis on trap impact on PMOSFETs. The impact of charge trapping on the performance and reliability of circuits is studied. A SPICE based simulator, which takes into account the trap activity in transient simulations, was developed and used on case studies of SRAM, combinational circuits, SSTA tools and ring oscillators. An atomistic device simulator (TCAD) for modeling of p-type MOSFETs based on the EMC simulation method was also developed. The simulator is explained in details and its well function is tested.

Noble gas partitioning between supercritical CO2-H2O phases can be used to monitor Carbon Capture and Storage (CCS) sites and their natural analogues. However, in order for viable application, noble gas partitioning within these environments must be well constrained. Present estimates of partition coefficient for these systems are taken from the low pressure pure noble gas-water experiments of Crovetto et al. and Smith (Crovetto et al., 1982; Smith, 1985). The effect a supercritical CO2 phase may have on noble gas partitioning is assumed negligible, although this has not been empirically verified. In this work this assumption of noble gas behaviour within a supercritical CO2-H2O binary phase system is evaluated using a combined approach of experiment and simulation. Using a specially commissioned high pressure system at the British Geological Survey paired CO2 and H2O samples were collected from noble gas-enriched systems at pressures and temperatures ranging between 90 – 140 bar and 323.15 – 373.15 K. These were analysed for their noble gas content using a quadrupole mass spectrometer system developed specifically for this project. By comparing the relative concentrations of noble gases in each phase partition coefficients were defined for the experimental conditions. These were compared to their low pressure analogues. At higher CO2 densities all noble gases expressed a significant deviation from predicted partition coefficients. At the highest density (656 kg/m3) helium values decreased by -54% (i.e. reduced solubility within CO2) while argon, krypton and xenon values increased by 76%, 106% and 291% respectively. These deviations are due to supercritical CO2 acting as a polar solvent, the solvation power of which increases as a function of density. Polarisation is induced in each noble gas within this solvent based on their respective polarisabilities. Hence xenon, krypton and argon become more easily solvated as a function of CO2 density while solvating helium becomes harder. These deviation trends are well described using a second order polynomial. This fit defines a deviation coefficient which can be used to adapt low pressure partition coefficients to allow accurate predictions of partitioning within highly dense CO2 phases. Concurrently a Gibbs Ensemble Monte Carlo (GEMC) molecular model was iteratively developed to reproduce noble gas behaviour within these experimental systems. By optimising noble gas-water interactions a pure noble gas-water system was constructed for each noble gas at low pressure which replicated published partition coefficients. These optimised interactions were subsequently applied to low pressure CO2-H2O systems where partition coefficients were derived by calculating excess chemical potentials of noble gases in each phase. Again a good agreement was observed with published values. When the model was applied to the experimental conditions however, a poor agreement with the experimental values was observed. Instead simulated values replicated the low pressure Crovetto et al. and Smith datasets (Crovetto et al., 1982; Smith, 1985). This was due to no CO2-noble gas polarisation terms being included in the current iteration of the model. By including this within the model in the future a full reconciliation between the datasets is expected.

Third phase formation is an undesirable phenomenon during the PUREX process, which is a continuous liquid-liquid extraction approach for the reprocessing of uranium and plutonium from spent nuclear fuel. When third phase formation occurs, the organic extraction solution splits into two layers. The light upper layer, which is commonly named the light organic phase, contains a lower concentration of metal ions, tri-n-butyl phosphate (TBP) and nitric acids but is rich in the organic diluent. The heavy lower layer, which is commonly named the third phase, contains high concentrations of metal ions, TBP and nitric acids. As the third phase contains high concentrations of the uranium and plutonium complexes it can thus cause processing and safety concerns. Therefore, a comprehensive understanding of the mechanism of third phase formation is needed so as to improve the PUREX flowsheet. To investigate third phase formation through molecular simulations, one should first obtain reliable molecular models. A refined model for TBP, which uses a new set of partial charges generated from our density functional theory calculations, was proposed in this study. To compare its performance with other available TBP models, molecular dynamics simulations were conducted to calculate the thermodynamic properties, transport properties and the microscopic structures of liquid TBP, TBP/water mixtures and TBP/n-alkane mixtures. To our knowledge, it is only TBP model that has been validated to show a good prediction of the microscopic structure of systems that consist of both hydrophobic and hydrophilic species. This thesis also presents evidence that the light-organic/third phase transition in the TBP/n-dodecane/HNO3/H2O systems, which is relevant to the PUREX process, is an unusual transition between two isotropic, bi-continuous micro-emulsion phases. The light-organic /third phase coexistence was first observed using Gibbs Ensemble Monte Carlo (GEMC) simulations and then validated through Gibbs free energy calculations. Snapshots from the simulations as well as the cluster analysis of the light organic and third phases reveal structures akin to bi-continuous micro-emulsion phases, where the polar species reside within a mesh whose surface consists of amphiphilic TBP molecules. The non-polar n-dodecane molecules are outside this mesh. The large-scale structural differences between the two phases lie solely in the dimensions of the mesh. To our knowledge, the observation of the light-organic/third phase coexistence through simulation approaches and a phase transition of this nature have not previously been reported. Finally, this thesis presents evidence that the microscopic structure of the light organic phase of the Zr(IV)/TBP/n-octane/HNO3/H2O system, which is also related to the PUREX process, is different from that of the common hypothesis, where such system is consisted of large ellipsoidal reverse micelles. Snapshots from simulations, hydrogen bonding analysis and cluster analysis showed that the Zr4+, nitrate, TBP and H2O form extended aggregated networks. Thus, as above, we observe a bi-continuous structure but this time with embedded local clusters centred around the Zr4+ ions. The local clusters were found to consist primarily of Zr(NO3)4·3TBP complexes. This finding provides a new view of the structure of the Zr(IV)/TBP/n-octane/HNO3/H2O system.

abstract: In very small electronic devices the alternate capture and emission of carriers at an individual defect site located at the interface of Si:SiO2 of a MOSFET generates discrete switching in the device conductance referred to as a random telegraph signal (RTS) or random telegraph noise (RTN). In this research work, the integration of random defects positioned across the channel at the Si:SiO2 interface from source end to the drain end in the presence of different random dopant distributions are used to conduct Ensemble Monte-Carlo ( EMC ) based numerical simulation of key device performance metrics for 45 nm gate length MOSFET device. The two main performance parameters that affect RTS based reliability measurements are percentage change in threshold voltage and percentage change in drain current fluctuation in the saturation region. It has been observed as a result of the simulation that changes in both and values moderately decrease as the defect position is gradually moved from source end to the drain end of the channel. Precise analytical device physics based model needs to be developed to explain and assess the EMC simulation based higher VT fluctuations as experienced for trap positions at the source side. A new analytical model has been developed that simultaneously takes account of dopant number variations in the channel and depletion region underneath and carrier mobility fluctuations resulting from fluctuations in surface potential barriers. Comparisons of this new analytical model along with existing analytical models are shown to correlate with 3D EMC simulation based model for assessment of VT fluctuations percentage induced by a single interface trap. With scaling of devices beyond 32 nm node, halo doping at the source and drain are routinely incorporated to combat the threshold voltage roll-off that takes place with effective channel length reduction. As a final study on this regard, 3D EMC simulation method based computations of threshold voltage fluctuations have been performed for varying source and drain halo pocket length to illustrate the threshold voltage fluctuations related reliability problems that have been aggravated by trap positions near the source at the interface compared to conventional 45 nm MOSFET. / Dissertation/Thesis / Ph.D. Electrical Engineering 2011