Conductance fluctuations associated with quantum transport through quantumdot systems are currently understood to depend on the nature of the corresponding classical dynamics, i.e., integrable or chaotic. There are a couple of interesting phenomena about conductance fluctuation and quantum tunneling related to geometrical shapes of graphene systems. Firstly, in graphene quantum-dot systems, when a magnetic field is present, as the Fermi energy or the magnetic flux is varied, both regular oscillations and random fluctuations in the conductance can occur, with alternating transitions between the two. Secondly, a scheme based on geometrical rotation of rectangular devices to effectively modulate the conductance fluctuations is presented. Thirdly, when graphene is placed on a substrate of heavy metal, Rashba spin-orbit interaction of substantial strength can occur. In an open system such as a quantum dot, the interaction can induce spin polarization. Finally, a problem using graphene systems with electron-electron interactions described by the Hubbard Hamiltonian in the setting of resonant tunneling is investigated.

Another interesting problem in quantum transport is the effect of disorder or random impurities since it is inevitable in real experiments. At first, for a twodimensional Dirac ring, as the disorder density is systematically increased, the persistent current decreases slowly initially and then plateaus at a finite nonzero value, indicating remarkable robustness of the persistent currents, which cannot be discovered in normal metal and semiconductor rings. In addition, in a Floquet system with a ribbon structure, the conductance can be remarkably enhanced by onsite disorder.

Recent years have witnessed significant interest in nanoscale physical systems, such as semiconductor supperlattices and optomechanical systems, which can exhibit distinct collective dynamical behaviors. Firstly, a system of two optically coupled optomechanical cavities is considered and the phenomenon of synchronization transition associated with quantum entanglement transition is discovered. Another useful issue is nonlinear dynamics in semiconductor superlattices caused by its key potential application lies in generating radiation sources, amplifiers and detectors in the spectral range of terahertz. In such a system, transition to multistability, i.e., the emergence of multistability with chaos as a system parameter passes through a critical point, is found and argued to be abrupt.

In this work, transport in nanowire materials and nanowire field effect transistors is studied using a full band Monte Carlo simulator within the tight binding basis. Chapter 1 is dedicated to the importance of nanowires and nanoscale devices in present day electronics and the necessity to use a computationally efficient tool to simulate transport in these devices. Chapter 2 discusses the calculation of the full band structure of nanowires based on an atomistic tight binding approach, particularly noting the use of the exact same tight binding parameters for bulk band structures as well as the nanowire band structures. Chapter 3 contains the scattering rate formula for deformation potential, polar optical phonon, ionized impurity and impact ionization scattering in nanowires using Fermi’s golden rule and the tight binding basis to describe the wave functions. A method to calculate the dielectric screening in 1D systems within the tight binding basis is also described. Importantly, the scattering rates of nanowires tends to the bulk scattering rates at high energies, enabling the use of the same parameter set that were fitted to bulk experimental data to be used in the simulation of nanowire transport. A robust and efficient method to model interband tunneling is discussed in chapter 4 and its importance in nanowire transport is highlighted. In chapter 5, energy relaxation of excited electrons is studied for free standing nanowires and cladded nanowires. Finally, in chapter 6, a full band Monte Carlo particle based solver is created which treats confinement in a full quantum way and the current voltage characteristics as well as the subthreshold swing and percentage of ballistic transport is analyzed for an In0.7Ga0.3As junctionless nanowire field effect transistor.

High-performance III-V semiconductors based on ternary alloys and superlattice systems are fabricated, studied, and compared for infrared optoelectronic applications. InAsBi is a ternary alloy near the GaSb lattice constant that is not as thoroughly investigated as other III-V alloys and that is challenging to produce as Bi has a tendency to surface segregate and form droplets during growth rather than incorporate. A growth window is identified within which high-quality droplet-free bulk InAsBi is produced and Bi mole fractions up to 6.4% are obtained. Photoluminescence with high internal quantum efficiency is observed from InAs/InAsBi quantum wells. The high structural and optical quality of the InAsBi materials examined demonstrates that bulk, quantum well, and superlattice structures utilizing InAsBi are an important design option for efficient infrared coverage.

Another important infrared material system is InAsSb and the strain-balanced InAs/InAsSb superlattice on GaSb. Detailed examination of X-ray diffraction, photoluminescence, and spectroscopic ellipsometry data provides the temperature and composition dependent bandgap of bulk InAsSb. The unintentional incorporation of approximately 1% Sb into the InAs layers of the superlattice is measured and found to significantly impact the analysis of the InAs/InAsSb band alignment. In the analysis of the absorption spectra, the ground state absorption coefficient and transition strength of the superlattice are proportional to the square of the electron-hole wavefunction overlap; wavefunction overlap is therefore a major design parameter in terms of optimizing absorption in these materials. Furthermore in addition to improvements through design optimization, the optical quality of the materials studied is found to be positively enhanced with the use of Bi as a surfactant during molecular beam epitaxy growth.

A software tool is developed that calculates and optimizes the miniband structure of semiconductor superlattices, including bismide-based designs. The software has the capability to limit results to designs that can be produced with high structural and optical quality, and optimized designs in terms of maximizing absorption are identified for several infrared superlattice systems at the GaSb lattice constant. The accuracy of the software predictions are tested with the design and growth of an optimized mid-wave infrared InAs/InAsSb superlattice which exhibits superior optical and absorption properties.

Self-heating degrades the performance of devices in advanced technology nodes. Understanding of self-heating effects is necessary to improve device performance. Heat generation in these devices occurs at nanometer scales but heat transfer is a microscopic phenomena. Hence a multi-scale modeling approach is required to study the self-heating effects. A state of the art Monte Carlo device simulator and the commercially available Giga 3D tool from Silvaco are used in our study to understand the self heating effects. The Monte Carlo device simulator solves the electrical transport and heat generation for nanometer length scales accurately while the Giga 3D tool solves for thermal transport over micrometer length scales. The approach used is to understand the self-heating effects in a test device structure, composed of a heater and a sensor, fabricated and characterized by IMEC. The heater is the Device Under Test(DUT) and the sensor is used as a probe. Therefore, the heater is biased in the saturation region and the sensor is biased in the sub-threshold regime. Both are planar MOSFETs of gate length equal to 22 nm. The simulated I-V characteristics of the sensor match with the experimental behavior at lower applied drain voltages but differ at higher applied biases.

The self-heating model assumes that the heat transport within the device follows Energy Balance model which may not be accurate. To properly study heat transport within the device, a state of the art Monte Carlo device simulator is necessary. In this regard, the Phonon Monte Carlo(PMC) simulator is developed. Phonons are treated as quasi particles that carry heat energy. Like electrons, phonons obey a corresponding Boltzmann Transport Equation(BTE) which can be used to study their transport. The direct solution of the BTE for phonons is possible, but it is difficult to incorporate all scattering mechanisms. In the Monte Carlo based solution method, it is easier to incorporate different relevant scattering mechanisms. Although the Monte Carlo method is computationally intensive, it provides good insight into the physical nature of the transport problem. Hence Monte Carlo based techniques are used in the present work for studying phonon transport. Monte Carlo simulations require calculating the scattering rates for different scattering processes. In the present work, scattering rates for three phonon interactions are calculated from different approaches presented in the literature. Optical phonons are also included in the transport problem. Finally, the temperature dependence of thermal conductivity for silicon is calculated in the range from 100K to 900K and is compared to available experimental data.

To date, the most popular and dominant material for commercial solar cells is

crystalline silicon (or wafer-Si). It has the highest cell efficiency and cell lifetime out

of all commercial solar cells. Although the potential of crystalline-Si solar cells in

supplying energy demands is enormous, their future growth will likely be constrained

by two major bottlenecks. The first is the high electricity input to produce

crystalline-Si solar cells and modules, and the second is the limited supply of silver

(Ag) reserves. These bottlenecks prevent crystalline-Si solar cells from reaching

terawatt-scale deployment, which means the electricity produced by crystalline-Si

solar cells would never fulfill a noticeable portion of our energy demands in the future.

In order to solve the issue of Ag limitation for the front metal grid, aluminum (Al)

electroplating has been developed as an alternative metallization technique in the

fabrication of crystalline-Si solar cells. The plating is carried out in a

near-room-temperature ionic liquid by means of galvanostatic electrolysis. It has been

found that dense, adherent Al deposits with resistivity in the high 10^–6 ohm-cm range

can be reproducibly obtained directly on Si substrates and nickel seed layers. An

all-Al Si solar cell, with an electroplated Al front electrode and a screen-printed Al

back electrode, has been successfully demonstrated based on commercial p-type

monocrystalline-Si solar cells, and its efficiency is approaching 15%. Further

optimization of the cell fabrication process, in particular a suitable patterning

technique for the front silicon nitride layer, is expected to increase the efficiency of

the cell to ~18%. This shows the potential of Al electroplating in cell metallization is

promising and replacing Ag with Al as the front finger electrode is feasible.

Thermal effects in nano-scaled devices were reviewed and modeling methodologies to deal with this issue were discussed. The phonon energy balance equations model, being one of the important previous works regarding the modeling of heating effects in nano-scale devices, was derived. Then, detailed description was given on the Monte Carlo (MC) solution of the phonon Boltzmann Transport Equation. The phonon MC solver was developed next as part of this thesis. Simulation results of the thermal conductivity in bulk Si show good agreement with theoretical/experimental values from literature.

GaAs single-junction solar cells have been studied extensively in recent years, and have reached over 28 % efficiency. Further improvement requires an optically thick but physically thin absorber to provide both large short-circuit current and high open-circuit voltage. By detailed simulation, it is concluded that ultra-thin GaAs cells with hundreds of nanometers thickness and reflective back scattering can potentially offer efficiencies greater than 30 %. The 300 nm GaAs solar cell with AlInP/Au reflective back scattering is carefully designed and demonstrates an efficiency of 19.1 %. The device performance is analyzed using the semi-analytical model with Phong distribution implemented to account for non-Lambertian scattering. A Phong exponent m of ~12, a non-radiative lifetime of 130 ns, and a specific series resistivity of 1.2 Ω·cm2 are determined.

Thin-film CdTe solar cells have also attracted lots of attention due to the continuous improvements in their device performance. To address the issue of the lower efficiency record compared to detailed-balance limit, the single-crystalline Cd(Zn)Te/MgCdTe double heterostructures (DH) grown on InSb (100) substrates by molecular beam epitaxy (MBE) are carefully studied. The Cd0.9946Zn0.0054Te alloy lattice-matched to InSb has been demonstrated with a carrier lifetime of 0.34 µs observed in a 3 µm thick Cd0.9946Zn0.0054Te/MgCdTe DH sample. The substantial improvement of lifetime is due to the reduction in misfit dislocation density. The recombination lifetime and interface recombination velocity (IRV) of CdTe/MgxCd1-xTe DHs are investigated. The IRV is found to be dependent on both the MgCdTe barrier height and width due to the thermionic emission and tunneling processes. A record-long carrier lifetime of 2.7 µs and a record-low IRV of close to zero have been confirmed experimentally.

The MgCdTe/Si tandem solar cell is proposed to address the issue of high manufacturing costs and poor performance of thin-film solar cells. The MBE grown MgxCd1-xTe/MgyCd1-yTe DHs have demonstrated the required bandgap energy of 1.7 eV, a carrier lifetime of 11 ns, and an effective IRV of (1.869 ± 0.007) × 103 cm/s. The large IRV is attributed to thermionic-emission induced interface recombination. These understandings can be applied to fabricating the high-efficiency low-cost MgCdTe/Si tandem solar cell.

From 2D planar MOSFET to 3D FinFET, the geometry of semiconductor devices is getting more and more complex. Correspondingly, the number of mesh grid points increases largely to maintain the accuracy of carrier transport and heat transfer simulations. By substituting the conventional uniform mesh with non-uniform mesh, one can reduce the number of grid points. However, the problem of how to solve governing equations on non-uniform mesh is then imposed to the numerical solver. Moreover, if a device simulator is integrated into a multi-scale simulator, the problem size will be further increased. Consequently, there exist two challenges for the current numerical solver. One is to increase the functionality to accommodate non-uniform mesh. The other is to solve governing physical equations fast and accurately on a large number of mesh grid points.

This research rst discusses a 2D planar MOSFET simulator and its numerical solver, pointing out its performance limit. By analyzing the algorithm complexity, Multigrid method is proposed to replace conventional Successive-Over-Relaxation method in a numerical solver. A variety of Multigrid methods (standard Multigrid, Algebraic Multigrid, Full Approximation Scheme, and Full Multigrid) are discussed and implemented. Their properties are examined through a set of numerical experiments. Finally, Algebraic Multigrid, Full Approximation Scheme and Full Multigrid are integrated into one advanced numerical solver based on the exact requirements of a semiconductor device simulator. A 2D MOSFET device is used to benchmark the performance, showing that the advanced Multigrid method has higher speed, accuracy and robustness.

Hydrogen sulfide (H2S) has been identified as a potential ingredient for grain boundary passivation of multicrystalline silicon. Sulfur is already established as a good surface passivation material for crystalline silicon (c-Si). Sulfur can be used both from solution and hydrogen sulfide gas. For multicrystalline silicon (mc-Si) solar cells, increasing efficiency is a major challenge because passivation of mc-Si wafers is more difficult due to its randomly orientated crystal grains and the principal source of recombination is contributed by the defects in the bulk of the wafer and surface.

In this work, a new technique for grain boundary passivation for multicrystalline silicon using hydrogen sulfide has been developed which is accompanied by a compatible Aluminum oxide (Al2O3) surface passivation. Minority carrier lifetime measurement of the passivated samples has been performed and the analysis shows that success has been achieved in terms of passivation and compared to already existing hydrogen passivation, hydrogen sulfide passivation is actually better. Also the surface passivation by Al2O3 helps to increase the lifetime even more after post-annealing and this helps to attain stability for the bulk passivated samples. Minority carrier lifetime is directly related to the internal quantum efficiency of solar cells. Incorporation of this technique in making mc-Si solar cells is supposed to result in higher efficiency cells. Additional research is required in this field for the use of this technique in commercial solar cells.

This dissertation aims to demonstrate a new approach to fabricating solar cells for spectrum-splitting photovoltaic systems with the potential to reduce their cost and complexity of manufacturing, called Monolithically Integrated Laterally Arrayed Multiple Band gap (MILAMB) solar cells. Single crystal semiconductor alloy nanowire (NW) ensembles are grown with the alloy composition and band gap changing continuously across a broad range over the surface of a single substrate in a single, inexpensive growth step by the Dual-Gradient Method. The nanowire ensembles then serve as the absorbing materials in a set of solar cells for spectrum-splitting photovoltaic systems.

Preliminary design and simulation studies based on Anderson's model band line-ups were undertaken for CdPbS and InGaN alloys. Systems of six subcells obtained efficiencies in the 32-38% range for CdPbS and 34-40% for InGaN at 1-240 suns, though both materials systems require significant development before these results could be achieved experimentally. For an experimental demonstration, CdSSe was selected due to its availability. Proof-of-concept CdSSe nanowire ensemble solar cells with two subcells were fabricated simultaneously on one substrate. I-V characterization under 1 sun AM1.5G conditions yielded open-circuit voltages (V_oc) up to 307 and 173 mV and short-circuit current densities (J_sc) up to 0.091 and 0.974 mA/cm2 for the CdS- and CdSe-rich cells, respectively. Similar thin film cells were also fabricated for comparison. The nanowire cells showed substantially higher V_oc than the film cells, which was attributed to higher material quality in the CdSSe absorber. I-V measurements were also conducted with optical filters to simulate a simple form of spectrum-splitting. The CdS-rich cells showed uniformly higher V_oc and fill factor (FF) than the CdSe-rich cells, as expected due to their larger band gaps. This suggested higher power density was produced by the CdS-rich cells on the single-nanowire level, which is the principal benefit of spectrum-splitting. These results constitute a proof-of-concept experimental demonstration of the MILAMB approach to fabricating multiple cells for spectrum-splitting photovoltaics. Future systems based on this approach could help to reduce the cost and complexity of manufacturing spectrum-splitting photovoltaic systems and offer a low cost alternative to multi-junction tandems for achieving high efficiencies.