Submitted by Irene Nascimento (irene.kessia@ufpe.br) on 2016-06-28T16:52:16Z No. of bitstreams: 2 license_rdf: 1232 bytes, checksum: 66e71c371cc565284e70f40736c94386 (MD5) Dissertação Denilson Digital.pdf: 4230195 bytes, checksum: 254e94141d3bf5cb07e451a017faacd5 (MD5) / Made available in DSpace on 2016-06-28T16:52:16Z (GMT). No. of bitstreams: 2 license_rdf: 1232 bytes, checksum: 66e71c371cc565284e70f40736c94386 (MD5) Dissertação Denilson Digital.pdf: 4230195 bytes, checksum: 254e94141d3bf5cb07e451a017faacd5 (MD5) Previous issue date: 2015-04-10 / FACEPE / A necessidade de metodologias sintéticas verdes vem aumentando significativamente nos últimos anos. O uso de materiais tóxicos e de metodologias caras vem sendo evitadas, sendo necessário o desenvolvimento de novas metodologias de síntese para Quantum Dots (QDs). Portanto, com o objetivo de baratear e diminuir a toxicidade dos QDs formados, devido à presença de agentes redutores presentes nas metodologias de síntese tradicionais, nesse trabalho foi desenvolvida uma metodologia de síntese eletroquímica para síntese de QDs de CdTe e CdSe estabilizados pelo ácido tioglicólico (TGA). A metodologia de síntese eletroquímica desenvolvida consiste na redução eletroquímica de alguns calcogênios (telúrio e selênio) em solução aquosa de NaOH 0,2 mol L-1 (pH = 13) e atmosfera inerte, para posterior reação com o precursor metálico,CdCl2/TGA. Os QDs obtidos a partir dessa metodologia apresentaram boa estabilidade e alta luminescência, com tamanhos médios de 3,9 nm para o CdTe e de 2,6 nm para o CdSe. Também foi avaliada a fluorescência dos QDs na presença do íon Hg2+, sendo observado que estas nanopartículas podem ser considerados promissores sensores químicos para determinação analítica de íons metálicos. / The demand for green synthetic methodologies has increased significantly in recent years. The use of toxic materials and expensive methodologies has been avoided, requiring the development of new methods of synthesis for Quantum Dots (QDs). Therefore, in order to cheapen and reduce the toxicity of QDs sintetizados, due to the need of reducing agents in the traditional synthetic methods, in this work we developed an electrochemical method for the synthesis of CdSe and CdTe QDs, stabilized by thioglycolic acid (TGA ). The electrochemical methodology developed involves the electrochemical reduction of some chalcogenes (tellurium and selenium) in aqueous solution (pH = 13) and inert atmosphere, for subsequent reaction with the metal precursor, CdCl2/TGA. The QDs obtained from this methodology showed good stability and high luminescence, with average sizes 3.9 nm for CdTe and 2.6 nm for CdSe. The fluorescence of the QDs in the presence of Hg2+ ion was also evaluated. It was observed that the electrochemically synthesized nanoparticles can be considered promising chemical sensors for analytical determination of metal ions.

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The detection of gamma-rays is an important issue in a cast array ofindustries. CdTe is a semiconductor used for gamma-ray detectors whichcan operate at high temperatures. Density functional theory calculationsof the electronic structure within the Perdew-Burke-Ernzerhof exchange-correlation functional underestimate the bandgap of CdTe: the calculatedbandgap within PBE is less than half the experimental value. The useof a hybrid functional approach to exchange and correlation describes thebandgap correctly. The goal of this project was to nd out if PBE calcu-lations give an adequate description of defects in CdTe by comparing it tohybrid functional calculations. We show that PBE is adequate in describ-ing Te antisite defects in CdTe if a correction to the bandgap is applied.The defect level for both PBE and hybrid functional was calculated to be0.24 eV above the valance band.

Doctor of Philosophy / Department of Chemistry / Viktor Chikan / Colloidal semiconductor nanoparticles will be important and practical next generation materials that can be cheaply manufactured. The objective of this project is to gain more inside into chemistry is used to control the formation and assembly of semiconductor nanoparticles (NPs). As a model system CdSe and CdTe nanoparticles are used in this work. The growth kinetics, aggregation dynamics, and heterogeneous growth of NPs by using novel tools such as; in-situ monitored fluorescence and absorption techniques, time-resolved and static fluorescence spectroscopy, TEM (transmission electron microscopy), and numerical simulations are studied. This study can be divided into the following four parts. The first part presents experimental observation of the quantized growth of CdTe quantum dots (QD). The high-temperature absorption spectra indicate the evolution of multiple peaks corresponding to various sizes of QDs. The observed aggregation is driven by dipole-dipole interaction of NPs. The second part is an investigation of the aggregation dynamics of magic-sized CdTe quantum dots and how this process can be controlled. It is shown that the growth kinetics of the QDs is very sensitive to the Cd/Te ratio. Cd-rich conditions form very different aggregation pattern due to the lack of formation of magic-sized nanoparticles. Simulations also suggest that the formation mechanism is mainly coalescence of the particles rather than the ‘neck formation’ within the CdTe aggregates. The next part investigates the growth of NPs in the presence of two distinctly sized NPs in the bimodal growth regime via numerical simulations. The bimodal distribution (or quantized Ostwald ripening) technique is found to be a slower process than the repeated injection technique to focus the size distribution of NPs. Slower growth will reduce inhomogeneity in a scaled-up production of NPs. The last part focuses on the effect of addition of doping on vii heterogeneous growth and the growth kinetics. The low temperature synthesis lacks the heterogeneous growth regime. However, as the temperature is increased to 120 0C, two different sizes emerge. Addition of In dopants seems to accelerate the growth kinetics and the magic sized NPs in the solution possess a negative anisotropy that is most likely due to supperlatice formation of magic-sized NPs.

One of the most critical processes in CdTe device production is the activation process induced by cadmium chloride (CdCl2). In this thesis, the CdCl2 treatment has been optimized using both wet and thermal evaporation methods for close-spaced sublimated (CSS) devices. Maximum cell efficiencies of η=7.24% and η=9.37% respectively have been measured without the use of copper in the back contact. A clear link has been established between treatment conditions, electrical measurements and microstructure, where parameters such as the dwell annealing temperature for evaporated CdCl2 and the concentration of the solution for the wet treatment are varied. It has been shown that a certain concentration of chlorine is necessary to remove high densities of planar defects present in the as-deposited material. The CSS CdTe is deposited in a dual layer structure with smaller grains at the CdS interface and with larger grains developing towards the surface. The defects are initially removed in the smaller grains at the CdS interface. When the temperature and concentration increase, more grains recrystallize with the total removal of stacking faults. At a critical temperature and Cl concentration, the entire CdTe film recrystallizes into large grains with no stacking faults. The CdS grains and the interface with the CdTe also changes with sulphur migration into the CdTe. The results indicate that the recrystallization actually initiates at the CdS/CdTe junction. This has been observed clearly for both sputtered and electrodeposited CdTe. The recrystallization process gradually propagates towards the surface as the concentration of the CdCl2 solution in methanol is increased. This observation is not intuitive because the solution is initially in contact with the outer surface of the CdTe. Finally, the use of different chlorine containing compounds has been used as an alternative to CdCl2 and to further understand the role of chlorine in the process. All the samples treated with Cl containing compounds have shown the elimination of the dual layer structure and the recrystallization of the small grains at the interface. Tellurium tetrachloride (TeCl4) and zinc chloride (ZnCl2) have shown the most promising increase in conversion efficiency. The maximum efficiencies measured using these two solutions were 4.58% and 5.05% respectively. TeCl4 has shown an encouraging open circuit voltage of 594 mV, while the open circuit voltage using ZnCl2 was 494 mV. However, TeCl4 has shunting issues and low current density (17.9 mA/cm2), whereas ZnCl2 has the promising current density of 20.8 mA/cm2. This work has shown that alternatives to CdCl2 treatment exist, however further work is required to optimize the performance of these treatments to enable them to be competitive. Advanced materials characterization techniques are essential to understand and then enhance photovoltaic cell and module performance. New and improved tools are being developed to deliver fast, accurate and non-destructive characterization. One of these tools is coherence correlation interferometry (CCI) which has been developed by Taylor Hobson Ltd. This is a particular variant of scanning white light interferometry used for surface metrology with a high vertical resolution. In this thesis, it has been shown that the capability of the CCI can be extended to perform accurate thin film thickness measurements using the Helix Complex Field (HFC) function. The main attraction of this technique for thin film PV applications is that it allows surface metrology and thin film thickness measurements to be obtained simultaneously from the same area of the sample in the same system. The results obtained from CCI on a variety of materials, used in thin film PV, correlate very well the results obtained from other techniques such as ellipsometry, electron microscopy and atomic force microscopy. The CCI has also been used in the optimization of a new one-step interconnect process (OSI) for thin film PV module interconnects.

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abstract: Given the growing market in solar energy, specifically by the thin-film technologies, it is imperative that adequate and accurate standards be developed for these newer photovoltaic devices. Cadmium Telluride, CdTe, one of the major players in the thin-film PV industry is currently rated and certified using standards that have been developed under the context of older technologies. The behavior of CdTe has been shown to be unique enough to suggesting that standards be revised. In this research, methods built on previous industry and independent studies are used to identify these unique behaviors. As well new methods are developed to further characterize CdTe modules in the context of current standards. Clear transient and meta-stable behavior is identified across modules from four different commercial manufacturers. Conclusions drawn from this study show illumination and temperature hysteresis effects on module ratings. Furthermore, suggestions for further study are given that could be used to define parameters for any reexamination of module standards. / Dissertation/Thesis / M.S.Tech Electrical Engineering 2010

SOUSA, F. E. B. de. Excitons em ponto quântico tipo II de CdTe/CdSe. 2017. 50 f. Dissertação (Mestrado em Física) – Centro de Ciências, Universidade Federal do Ceará, Fortaleza, 2017. / Submitted by Pós-Graduação em Física (posgrad@fisica.ufc.br) on 2017-09-14T17:04:47Z No. of bitstreams: 1 2017_dis_febsousa.pdf: 4567545 bytes, checksum: 8eb8315592845d3f57cf4a58edb4574e (MD5) / Approved for entry into archive by Giordana Silva (giordana.nascimento@gmail.com) on 2017-09-15T21:39:59Z (GMT) No. of bitstreams: 1 2017_dis_febsousa.pdf: 4567545 bytes, checksum: 8eb8315592845d3f57cf4a58edb4574e (MD5) / Made available in DSpace on 2017-09-15T21:39:59Z (GMT). No. of bitstreams: 1 2017_dis_febsousa.pdf: 4567545 bytes, checksum: 8eb8315592845d3f57cf4a58edb4574e (MD5) Previous issue date: 2017 / Quantum Dots (QD’s) have been source of extensive scientific research in the last years. Among many applications of this type of structure, one candidate has been highlighted as a strong substitute for the major source in the current global energy matrix, the Quantum Dot’s Solar Cells (QDSC). In this work the exciting properties of type II CdTe/CdSe QD’s with cylindrical symmetry are investigated. It was developed a computational model that is able to diagonalize a two-particle hamiltonian of the type H(~re; ~rh) = He +Hh +U(j~re ~rhj), where He;h representing the hamiltonian of individual particles and U(j~re ~rhj) the Coulomb interaction between electrons and holes. Differently from other methods, that make use of perturbation theory, to determine the binding energy of the fundamental exciton, the present method is able to calculate the excitonic spectrum in a wide range of energies, whose width depends solely on the available computational power. It has been possible to identify a dependence of this proprieties on the confinement dimensions. For the first ten confinement states, lower energy levels are obtained with the increase of the cylindrical well radius and the barrier width along the z-axis. An analysis of the symmetry of the spatial part the wave function was made as well. Our results indicate that we are on the right way to obtain another important data observed on a QDSC, as excitonic lifetime and optic absorption, may reveal to us something about electronic extraction and quantum yield of these materials. / Pontos Quânticos (PQ’s) tem sido fonte de extensivas pesquisas científicas nos últimos anos. Entre várias aplicações deste tipo de estrutura uma tem se destacado como forte candidata a substituição de fontes majoritárias na atual matriz energética mundial, a Célula Solar de Ponto Quântico (CSPQ). Neste trabalho são investigadas as propriedades excitônicas de PQ’s tipo II CdTe/CdSe com simetria cilíndrica utilizando-se um método capaz de diagonalizar um hamiltoniano de duas partículas do tipo H(~re; ~rh) =He + Hh + U(j~re ~rhj), onde He;h representa o hamiltoniano das partículas individuais e U(j~re ~rhj) a interação coulombiana entre elétrons e buracos. Diferentemente de outras metodologias que utilizam métodos perturbativos para calcular a energia de ligação do exciton fundamental, a metodologia aqui utilizada permite calcular o espectro de energia de excitons em uma faixa de energia que depende unicamente do poder computacional disponível. Foi possível identificar a dependência das propriedades excitônicas com as dimensões do confinamento. Os níveis de energia para os dez primeiros estados de confinamento diminuem com o aumento do raio do poço cilíndrico e com o aumento da largura da barreira em z. Características da simetria da parte espacial da função de onda também foram observadas. Nossos resultados indicam que estamos no caminho certo para a obtenção de outros dados importantes observados em uma CSPQ, como o tempo de vida do exciton e a absorção óptica, que pode nos revelar algo sobre a extração eletrônica e o rendimento quântico destes materiais.

Magíster en Ciencias, Mención Física / La generación de energía a través de la radiación solar es una de las tecnologías más prometedoras para un futuro sustentable. En particular, las tecnologías fotovoltaicas de telururo de cadmio (CdTe) aún se encuentran lejos de llegar a su maxima eficiencia, pero aín así han logrado competir en precio respecto de las tradicionales celdas fotovoltaicas a base de silicio cristalino. En las celdas fotovoltaicas de CdTe se necesita de investigación de frontera, especialmente enfocada a escalas atómicas. Sin embargo, considerando la complejidad de los experimentos a escala atómica, solamente los estudios computacionales de primeros principios permiten revelar y llevar a cabo aquel nivel de detalle. Hemos realizado un estudio cuantitativo a través de cálculos de primeros principios para encontrar y establecer la energía de formación de la vacancia de teluro, VTe. El marco de trabajo más común para calcular energías de formación es conocida como la aproximación de frontera periódica (PBC, por sus siglas en ingles), la cual replica periódicamente una celda dada. El problema radica en la selección del tamaño de la supercelda, puesto que en estados cargados habrá una falsa interacción Coulombiana entre un defecto y sus réplicas periódicas que decae al aumentar la distancia entre defectos. Una alternativa para esta aproximación es la aproximación QM/MM. En dicha aproximación utilizamos una fracción del cristal (llamada cluster) la cual se trabaja a nivel cuántico (región QM) y que luego es incrustada en un conjunto de cargas puntuales que se trabajan a nivel clásico (región MM). Estas cargas puntuales son ajustadas de forma de reproducir los mismos efectos que un cristal infinito en el centro del cluster. En este trabajo hemos utilizado ambas aproximaciones y hemos llegado a establecer valores más seguros para la vacancia de teluro. The generation of energy through solar radiation is one the most promising technologies for a sustainable future. In particular, photovoltaic technologies of cadmium telluride (CdTe) are still far from reaching their maximum efficiency, but have also managed to compete in price with respect to traditional crystalline silicon photovoltaic cells. In the photovoltaic cells of CdTe frontier research is needed, especially focused on atomic scales. However, consider- ing the complexity of the atomic-scale experiments, only the computational studies of first principles calculations reveal and carry out this level of detail. We have performed a quantitative study through first principles calculations for finding and establishing the tellurium vacancy formation energy, VTe. The most common framework for calculating formation energies is known as the periodic boundary conditions approxima- tion (PBC), which periodically replicates a given cell. The problem lies in the selection of the super-cell size, since in charged states there will be a spurious Coulomb interaction between one defect and its periodic replicas which decays as the distance between defects increases. An alternative to this approach is the QM/MM approach. In this approximation we use a fraction of the crystal (called cluster) which is treated at the quantum level (QM region) and then is embedded in a set of point charges that are treated at the classical level (MM region). These point charges are adjusted to reproduce the same effects as an infinite crystal at the center of the cluster. In this work we have used both approaches and we have come to establish more secure values for the tellurium vacancy. / Este trabajo ha sido financiado a través del proyecto FONDECYT 1130347