To optimize solar cell performance, it is necessary to properly design the doping profile in the absorber layer of the solar cell. For CdTe solar cells, Cu is used for providing p-type doping. Hence, having an estimator that, given the diffusion parameter set (time and Temperature) and the doping concentration at the junction, gives the junction depth of the absorber layer, is essential in the design process of CdTe solar cells (and other cell technologies). In this work it is called a forward (direct) estimation process. The backward (inverse) problem then is the one in which, given the junction depth and the desired concentration of Cu doping at the CdTe/CdS heterointerface, the estimator gives the time and/or the Temperature needed to achieve the desired doping profiles. This is called a backward (inverse) estimation process. Such estimators, both forward and backward, do not exist in the literature for solar cell technology. To train the Machine Learning (ML) estimator, it is necessary to first generate a large set of data that are obtained by using the PVRD-FASP Solver, which has been validated via comparison with experimental values. Note that this big dataset needs to be generated only once. Next, one uses Machine Learning (ML), Deep Learning (DL) and Artificial Intelligence (AI) to extract the actual Cu doping profiles that result from the process of diffusion, annealing, and cool-down in the fabrication sequence of CdTe solar cells. Two deep learning neural network models are used: (1) Multilayer Perceptron Artificial Neural Network (MLPANN) model using a Keras Application Programmable Interface (API) with TensorFlow backend, and (2) Radial Basis Function Network (RBFN) model to predict the Cu doping profiles for different Temperatures and durations of the annealing process. Excellent agreement between the simulated results obtained with the PVRD-FASP Solver and the predicted values is obtained. It is important to mention here that it takes a significant amount of time to generate the Cu doping profiles given the initial conditions using the PVRD-FASP Solver, because solving the drift-diffusion-reaction model is mathematically a stiff problem and leads to numerical instabilities if the time steps are not small enough, which, in turn, affects the time needed for completion of one simulation run. The generation of the same with Machine Learning (ML) is almost instantaneous and can serve as an excellent simulation tool to guide future fabrication of optimal doping profiles in CdTe solar cells.

The intrinsic material properties of diamond are attractive for use in high power limiter/receiver protector (RP) systems, especially the ones required at the input of radio transceivers. The RP device presents a low capacitance and high resistance to low input signals, thereby adding negligible insertion loss to these desired signals. However, at high input radio frequency (RF) power levels, the RP turns on with a resistance much smaller than the 50 Ω characteristic impedance, reflecting most of the potentially damaging input power away from the receiver input. P-type-intrinsic-n-type (PIN) diodes made of Silicon and Gallium Arsenide used in today’s conventional RP systems have certain limitations at high-power. The wide bandgap of diamond combined with its higher thermal conductivity give it a superior RF power handling capability that can protect sensitive RF front-end components from high power incident signals.

Vertical diamond PIN diodes were proposed and fabricated with an n+-i-p++ structure consisting of: a very thin and heavily phosphorus-doped n-type diamond layer and an intrinsic diamond layer grown on a heavily boron-doped diamond substrate with a (111) crystallographic orientation. Direct current (DC) and RF small-signal characterization was carried out by attaching the diamond sample in a shunted coplanar waveguide (CPW) configuration.

The small-signal lumped element model of the diode impedance under forward-bias was validated with a fit to the measured data, and provides a roadmap for the optimization of parameters for the implementation of diamond Schottky PIN diodes to be successfully used in receiver protector/limiter applications at S-band. The experimental results with the device growth and fabrication show promise and can help in further elevating the device RF figure of merit, in turn enabling the path for commercialization of these diamond-based devices.

Satisfying the ever-increasing demand for electricity while maintaining sustainability and eco-friendliness has become a key challenge for humanity. Around 70% of energy is rejected as heat from different sectors. Thermoelectric energy harvesting has immense potential to convert this heat into electricity in an environmentally friendly manner. However, low efficiency and high manufacturing costs inhibit the widespread application of thermoelectric devices. In this work, an inexpensive solution processing technique and a nanostructuring approach are utilized to create thermoelectric materials. Specifically, the solution-state and solid-state structure of a lead selenide (PbSe) precursor is characterized by different spectroscopic techniques. This precursor has shown promise for preparing thermoelectric lead selenide telluride (PbSexTe1-x) thin films. The precursor was prepared by reacting lead and diphenyl diselenide in different solvents. The characterization reveals the formation of a solvated lead(II) phenylselenolate complex which deepens the understanding of the formation of these precursors. Further, using slightly different chemistry, a low-temperature tin(II) selenide (SnSe) precursor was synthesized and identified as tin(IV) methylselenolate. The low transformation temperature makes it compatible with colloidal PbSe nanocrystals. The colloidal PbSe nanocrystals were chemically treated with a SnSe precursor and subjected to mild annealing to form conductive nanocomposites. Finally, the room temperature thermoelectric characterization of solution-processed PbSexTe1-x thin films is presented. This is followed by a setup development for temperature-dependent measurements and preliminary temperature-dependent measurements on PbSexTe1-x thin films.

Wurtzite (In, Ga, Al) N semiconductors, especially InGaN material systems, demonstrate immense promises for the high efficiency thin film photovoltaic (PV) applications for future generation. Their unique and intriguing merits include continuously tunable wide band gap from 0.70 eV to 3.4 eV, strong absorption coefficient on the order of ∼105 cm−1, superior radiation resistance under harsh environment, and high saturation velocities and high mobility. Calculation from the detailed balance model also revealed that in multi-junction (MJ) solar cell device, materials with band gaps higher than 2.4 eV are required to achieve PV efficiencies greater than 50%, which is practically and easily feasible for InGaN materials. Other state-of-art modeling on InGaN solar cells also demonstrate great potential for applications of III-nitride solar cells in four-junction solar cell devices as well as in the integration with a non-III-nitride junction in multi-junction devices.

This dissertation first theoretically analyzed loss mechanisms and studied the theoretical limit of PV performance of InGaN solar cells with a semi-analytical model. Then three device design strategies are proposed to study and improve PV performance: band polarization engineering, structural design and band engineering. Moreover, three physical mechanisms related to high temperature performance of InGaN solar cells have been thoroughly investigated: thermal reliability issue, enhanced external quantum efficiency (EQE) and conversion efficiency with rising temperatures and carrier dynamics and localization effects inside nonpolar m-plane InGaN quantum wells (QWs) at high temperatures. In the end several future work will also be proposed.

Although still in its infancy, past and projected future progress of device design will ultimately achieve this very goal that III-nitride based solar cells will be indispensable for today and future’s society, technologies and society.

Silicon photovoltaics is the dominant contribution to the global solar energy production. As increasing conversion efficiency has become one of the most important factors to lower the cost of photovoltaic systems, the idea of making a multijunction solar cell based on a silicon bottom cell has attracted broad interest. Here the potential of using dilute nitride GaNPAs alloys for a lattice-matched 3-terminal 2-junction Si-based tandem solar cell through multiscale modeling is investigated. To calculate the electronic band structure of dilute nitride alloys with relatively low computational cost, the sp^3 d^5 s^* s_N tight-binding model is chosen, as it has been demonstrated to obtain quantitatively correct trends for the lowest conduction band near Γ, L, and X for dilute-N GaNAs. A genetic algorithm is used to optimize the sp^3 d^5 s^* tight-binding model for pure GaP and GaAs for their optical properties. Then the optimized sp^3 d^5 s^* s_N parametrizations are obtained for GaNP and GaNAs by fitting to experimental bandgap values. After that, a virtual crystal approach gives the Hamiltonian for GaNPAs alloys. From their tight-binding Hamiltonian, the first-order optical response functions of dilute nitride GaNAs, GaNP, and GaNPAs are calculated. As the N mole fraction varies, the calculated critical optical features vary with the correct trends, and agree well with experiment. The calculated optical properties are then used as input for the solar device simulations based on Silvaco ATLAS. For device simulation, a bottom cell model is first constructed to generate performance results that agree well with a demonstrated high-efficiency Si heterojunction interdigitated back contact (IBC) solar cell reported by Kaneka. The front a-Si/c-Si interface is then replaced by a GaP/Si interface for the investigation of the sensitivity of the GaP/Si interface to interface defects in terms of degradation of the IBC cell performance, where we find that an electric field that induces strong band bending can significantly mitigate the impact of the interfacial traps. Finally, a lattice-matched 3-terminal 2-junction tandem model is built for performance simulation by stacking a dilute nitride GaNP(As) cell on the Si IBC cell connected through a GaP/Si interface. The two subcells operate quasi-independently. In this 3-terminal tandem model, traps at the GaP/Si interface still significantly impact the performance of the Si subcell, but their effects on the GaNP subcell are relatively small. Assuming the interfacial traps are well passivated, the tandem efficiency surpasses that of a single-junction Si cell, with values close to 33% based on realistic parameters.

III-V multijunction solar cells have demonstrated record efficiencies with the best device currently at 46 % under concentration. Dilute nitride materials such as GaInNAsSb have been identified as a prime choice for the development of high efficiency, monolithic and lattice-matched multijunction solar cells as they can be lattice-matched to both GaAs and Ge substrates. These types of cells have demonstrated efficiencies of 44% for terrestrial concentrators, and with their upright configuration, they are a direct drop-in product for today’s space and concentrator solar panels. The work presented in this dissertation has focused on the development of relatively novel dilute nitride antimonide (GaNAsSb) materials and solar cells using plasma-assisted molecular beam epitaxy, along with the modeling and characterization of single- and multijunction solar cells.

Nitrogen-free ternary compounds such as GaInAs and GaAsSb were investigated first in order to understand their structural and optical properties prior to introducing nitrogen. The formation of extended defects and the resulting strain relaxation in these lattice-mismatched materials is investigated through extensive structural characterization. Temperature- and power-dependent photoluminescence revealed an inhomogeneous distribution of Sb in GaAsSb films, leading to carrier localization effects at low temperatures. Tuning of the growth parameters was shown to suppress these Sb-induced localized states.

The introduction of nitrogen was then considered and the growth process was optimized to obtain high quality GaNAsSb films lattice-matched to GaAs. Near 1-eV single-junction GaNAsSb solar cells were produced. The best devices used a p-n heterojunction configuration and demonstrated a current density of 20.8 mA/cm2, a fill factor of 64 % and an open-circuit voltage of 0.39 V, corresponding to a bandgap-voltage offset of 0.57 V, comparable with the state-of-the-art for this type of solar cells. Post-growth annealing was found to be essential to improve Voc but was also found to degrade the material quality of the top layers. Alternatives are discussed to improve this process. Unintentional high background doping was identified as the main factor limiting the device performance. The use of Bi-surfactant mediated growth is proposed for the first time for this material system to reduce this background doping and preliminary results are presented.

The state of the solar industry has reached a point where significant advancements in efficiency will require new materials and device concepts. The material class broadly known as the III-N's have a rich history as a commercially successful semiconductor. Since discovery in 2003 these materials have shown promise for the field of photovoltaic solar technologies. However, inherent material issues in crystal growth and the subsequent effects on device performance have hindered their development. This thesis explores new growth techniques for III-N materials in tandem with new device concepts that will either work around the previous hindrances or open pathways to device technologies with higher theoretical limits than much of current photovoltaics. These include a novel crystal growth reactor, efforts in production of better quality material at faster rates, and development of advanced photovoltaic devices: an inversion junction solar cell, material work for hot carrier solar cell, ground work for a selective carrier contact, and finally a refractory solar cell for operation at several hundred degrees Celsius.