Os materiais cerâmicos termoelétricos preparados a partir de ligas de SiGe, são utilizados em Geradores de Potência a Radioisótopos (GTR), na conversão de energia por efeitos termoelétricos. Neste trabalho de pesquisa foram estudadas as condições de preparação destas cerâmicas a partir de ligas de Silício-Germânio. Visou-se, portanto obter a melhor eficiência, pela otimização da \"Fator de Mérito\" (ou Número de loffe) , através dos processos de preparação e tratamentos térmicos da liga, e também na dopagem das cerâmicas. As ligas de silício-germânio (Si80Ge20) foram obtidas pela técnica de crescimento Czochralski, com campo elétrico aplicado (ECZ) e também por outras técnicas de fusão e solidificação, para comparação. Amostras com homogeneidade satisfatória foram quebradas e moídas para processamento cerâmico. E em seguida o pó da liga foi então dopado, misturando-se este com pó de boro amorfo e depois prensado, a fim de se obter elementos cerâmicos semicondutores tipo-p, com propriedades termoelétricas para altas temperaturas (&#8776 1000&#176C). A sinterização foi feita por três técnicas diferentes: pela técnica dos Pós Discretos ou PIES (Pulverized and Intermixed Elements of Sintering), pelo procedimento cerâmico convencional, e pela Prensagem a Quente (HotPressing), sendo esta última usada como padrão de comparação. As amostras obtidas foram analisadas e caracterizadas por técnicas convencionais de caracterização cerâmica tais como: medidas da densidade, dos tamanhos dos grãos, porosidade, área superficial, etc. e também por medidas de alguns dos parâmetros físicos que influenciam diretamente na eficiência termoelétrica tais como: coeficiente Seebeck, calor específico e parâmetro de rede, para ligas de composição nominal Si80Ge20 sem e com dopantes para semicondutores tipo-p. Uma amostra preparada pela General Electric usando a técnica de Prensagem a Quente (Hot-Pressing), foi usada como padrão de comparação. A liga obtida pela técnica ECZ apresentou boa homogeneidade. Foi encontrado que a qualidade microestrutural das cerâmicas tais como: densidade, a regularidade e a composição química dos grãos das cerâmicas depende muito da técnica de processamento. Estes elementos cerâmicos termoelétricos poderão ser usados como fonte de energia em Geradores de Potência Termoelétrica a Radioisótopos (GTR) mais especificamente na alimentação de satélites brasileiros fabricados pelo Centro Técnico Aeroespacial (CTA) junto com o Instituto de Estudos Avançados (IEAv) através da Divisão de Energia Nuclear (IEAvENU) deste Instituto, ou entre outras aplicações para fins militares e civil / Doped ceramics elements, prepared from Si-Ge alloy are used in Radioisotopic Thermoelectric Generators (GTR) for energy conversion by thermoelectrical effects. In this research the experimentais conditions to prepare thermoeletric ceramics from Silicon-Germanium alloys have been determined. The purpose was to get the best efficiency, by optimization of the \"Merit Figure\" (or \"loffe Number\'), using different preparation methods and thermal treatments of alloys, as well as the doping of these ceramics. Silicon-Gemanium alloys (Si80Ge20) have been grown by the Czochralski technique under applied eletric field (ECZ) , as well as by others fusion techniques for comparison. Afier the fusion of the alloy, samples with satisfactory homogeneity have been smashed and milled for ceramic processing. Powder of Si-Ge alloy was then heavely doped by mixing with amorphous boron powder and pressed to get type-P semiconductor thermoelectrical ceramics elements, at high temperatures (&#8776 1000 &#176C). The sintering was made by three differents techniques: PIES method (Pulverized and Intermixed Elements of Sintering), convencional ceramic processing, and Hot-Pressing sintering, for comparison. The samples have been analyzed and characterized by conventional ceramics technique such as: determination of density, grain size, porosity, surface area, etc. and measuring toa some physical parameters that affect directly the thermoelectrical efficiency such as: Seebeck coefficient, specific heat and lattice parameter to Silicon-Germanium alloys with nominal composition Si80Ge20 with or without dopings to type-P semiconductors. A sample prepared by General Electric Company using the Hot-Pressing technique was used as standard. The alloy grown by ECZ technique showed a good homogeneity. It was found that the microstructural quality of the ceramics such as: density, grains regularity and chemical composition of the ceramics depend of the ceramic processing technique. These thermoelectrical elements can be used as power supply for the Brazilian satellites made by the Centro Técnico Aeroespacial (CTA) together with the Instituto de Estudos Avançados (IEAv) through the Divisão de Engenharia Nuclear (ENU) , and among other applications for military and civil purposes

No description available.

Cette thèse a été consacrée à l’étude du Si poreux comme matériaux à faible conductivité thermique (k) pour application aux dispositifs thermoélectriques à base de Si. D’autres paramètres thermoélectriques, comme par exemple le coefficient Seebeck de ce matériau, ont été également étudiés.Si poreux est un matériau complexe composé de nanostructures de Si séparées de vide. Quand la porosité est élevée, sa conductivité thermique est bien inférieure à celle de Si cristallin. Nous avons étudié la conductivité thermique de Si poreux de différentes morphologies et porosités dans la gamme de températures 4.2-350K. Les mesures à T<20K sont les premières dans la bibliographie et ont montré une saturation de k en fonction de T pour ces températures. A des températures supérieures à 20K, k augmente régulièrement avec la température. La dépendance de température de k de Si poreux a été interprétée en considérant des modèles théoriques, basées sur la nature “fractal” de Si poreux. Nous avons calculé la dimension fractale de Si poreux par des images de microscopie électronique à balayage (SEM) et l’algorithme de “box counting”.Deux méthodes différentes ont été utilisées pour mesurer k: la méthode à courant direct (dc) combinée avec une analyse FEM et la méthode 3ω. Nous avons proposé deux approches améliorées pour extraire k du signal de potentiel 3ω en fonction de la fréquence. La première considère l’accord des résultats expérimentaux avec la solution asymptotique intégrale de la formule de Cahill, et la seconde fait une analyse des résultats expérimentaux en solvant l’équation temporelle de transfert de chaleur par des éléments finis. Plus précise est la méthode 3ω combinée avec des éléments finis. Les résultats correspondants sont en bon accord avec ceux obtenus par la méthode dc.Nous avons aussi étudié le Si poreux comme matériau thermoélectrique. Dans ce cas, le Si poreux peut être intéressant si il a une faible porosité, car le matériau à haute porosité est très résistive. Dans ce but, nous avons déterminé le coefficient Seebeck (S) des membranes de Si poreux de différentes porosités dans la gamme 40-84%, en utilisant un dispositif de mesure spécialement développé à cet effet. Pour des échantillons de porosité 51%, la valeur de coefficient S est de 1mV/K, bien supérieure à celle le Si cristallin. La dépendance de S de la porosité n’est pas monotone, et ceci est attribué à une combinaison des effets de filtrage d’énergie, des collisions des phonons et interactions phonon-porteurs électriques. Les résultats obtenus sont basées sur des mesures de photoluminescence (PL) et observations microscopiques à transmission (TEM). Nous avons enfin conclue que, malgré le coefficient S très élevé, le Si poreux n’est pas adéquat comme matériau thermoélectrique à cause de sa faible conductivité électrique, qui diminue en augmentant la porosité à cause de la résultante déplétion de porteurs.Nous avons aussi étudié des films minces polycristallins dopés avec du Bore. Ces films sont très intéressants comme matériaux thermoélectrique, car ils sont compatibles avec les procédés de fabrication des circuits intégrés de Si. Leur performance thermoélectrique est améliorée par diminution de la taille des grains. Des films minces polycristallins d’épaisseur entre 100 et 500nm ont été étudiés. Tous leurs paramètres thermoélectriques ont été mesurés et nous avons trouvé que le facteur de performance thermoélectrique zT augmente d’un facteur 3 en diminuant l’épaisseur de 500 à 100nm ceci étant attribué à la diminution de la taille des grains dans les films, conduisant à zT = 0.033, qui est la meilleure valeur reporté dans la littérature.Ce résultat compétitif augmente le potentiel d’utilisation des films polycristallins dans des dispositifs thermoélectriques efficaces, compatibles à la technologie de Si. / This thesis is devoted to the thermal conductivity and other thermoelectric properties of porous silicon (PSi) and thin polycrystalline Si films (thickness: 100-500 nm).PSi is a complex material composed of a Si skeleton of interconnected nanowires and dots, separated by voids. When it is highly porous, its thermal conductivity is very low, even below that of the amorphous Si. This makes it a good material for use as a thermal isolation platform on the Si wafer. In addition, its Seebeck coefficient is much higher than that of bulk c-Si.We studied k of PSi layers with different morphologies and porosities, in the temperature range 4.2-350K. The measurements below 20K are the first reported in the literature. A plateau-like dependence on temperature was observed for T below 20K, while above this temperature a monotonic increase with T is observed. The observed behaviour was interpreted using known theoretical models, based mainly on the fractal nature of PSi. PSi was characterized as a fractal material by calculating its fractal dimension using SEM images and the box counting algorithm.Two different methods were used to determine porous Si thermal conductivity: the DC method combined with FEM analysis and the 3ω method. Concerning the 3ω method, two improved approaches were proposed for extracting k from the 3ω voltage as a function of frequency: the first uses a fitting of the experimental data to the asymptotic solution of the Cahill’s integral formula, and the second is based on the analysis of the experimental data by combining them with a solution of the transient heat transfer equation using FEM analysis. The results in this second case were more accurate and in very good agreement with the DC method.We also measured the Seebeck coefficient (S) of PSi membranes with porosities 40-84% using a home-built setup, which was fabricated, calibrated and tested within this thesis. A value as high as 1mV/K was obtained for the 51% porosity sample. An anomalous porosity dependence of S was obtained, which was attributed to the interplay between energy filtering, phonon scattering and phonon drag effects. The results were explained by combining them with PL and TEM measurements, used for the determination of nanocrystal sizes. We concluded that, despite of the extremely low k and the high S of PSi, the material with the studied high porosities is not adequate for use as a “good thermoelectric” material, because of its significantly low electrical conductivity, which decreases with increasing porosity, resulting from carrier depletion during formation.We also studied the thermoelectric properties of thin, boron-doped, polycrystalline silicon films, which are much more attractive for use as Si-based thermoelectrics than porous Si. Their thermoelectric performance is improved by decreasing film thickness, due to a decrease in polysilicon grain size. Thin films with thickness between 100-500nm were investigated. We measured their thermal conductivity, resistivity and Seebeck coefficient and extracted their thermoelectric figure of merit, which showed threefold increase by reducing film thickness down to 100nm. A value as high as 0.033 was achieved, which is the highest reported in the literature so far for boron-doped polysilicon films at room temperature. This increase is attributed to a decrease in the grain size of the material. The obtained value shows the interest of nanocrystalline Si films for integration in efficient Si-based thermoelectric generators, compatible with CMOS processing.

Submitted by Daniella Sodre (daniella.sodre@ufpe.br) on 2015-04-08T12:40:55Z No. of bitstreams: 2 DISSERTAÇÃO Gabriel Fonseca.pdf: 3837074 bytes, checksum: e2c9b20882785e374170658d648ee389 (MD5) license_rdf: 1232 bytes, checksum: 66e71c371cc565284e70f40736c94386 (MD5) / Made available in DSpace on 2015-04-08T12:40:55Z (GMT). No. of bitstreams: 2 DISSERTAÇÃO Gabriel Fonseca.pdf: 3837074 bytes, checksum: e2c9b20882785e374170658d648ee389 (MD5) license_rdf: 1232 bytes, checksum: 66e71c371cc565284e70f40736c94386 (MD5) Previous issue date: 2014-03-10 / Conselho Nacional de Desenvolvimento Científi co e Tecnol ógico; Coordenação de Aperfeiçoamento de Pessoal de Ní vel Superior; Financiadora de Estudos e Projetos; Fundação de Amparo a Ciência e Tecnologia do Estado de Pernambuco. / In this master thesis we study experimentally the longitudinal spin Seebeck effect (LSSE) in bilayers made of a ferromagnetic insulator (FMI) and a metallic layer (M). We also present a theoretical model based on the spin current density ⃗ Js carried by a non-equilibrium magnon distribution, generated by a thermal gradient ∇T across the thickness of the FMI. When ⃗ Js reach the FMI/M interface it is pumped towards the M layer due to conservation of the angular momentum, so, the M layer is essential for the LSSE existence. Here the FMI consists of a Yttrium Iron Garnet (YIG) lm, grown over a Gadolinium Gallium Garnet (GGG) substrate. Different metallic materials were used as the M layer i.e. Pt and Ta that have normal behavior and Py that is a ferromagnetic metal (FMM). The experimental procedure consists of systematic measurements of the electric voltage VISHE, produced by ⃗ Js through the Inverse Spin Hall Effect (ISHE) in the normal metal or (FMM) layer. In YIG/Pt measurements were done in the temperature range from 20 to 300 K. The experimental data are tted to the proposed model for the LSSE and good agreement is obtained. The results shows that the Py and Ta can be used to detect the LSSE with the ISHE. The results of this master thesis have strong interest in the area of spin caloritronics helping to the development of the eld and to raise possibilities of new spintronic devices. ----- Nesta diserta ção e estudado experimentalmente o Efeito Seebeck de Spin Longi- tudinal (LSSE), em bicamadas formadas por um isolante ferromagn etico (FMI) e um lme metalico (M). Tamb em foi desenvolvido um modelo te orico baseado na den- sidade de corrente de spin ⃗ Js que existe quando uma distribui c~ao de m agnons fora do equil brio e gerada por um gradiente t ermico ∇T aplicado na sec ção transversal do FMI. Quando ⃗ Js chega na interface FMI/M e bombeada para a camada M satis- fazendo a conserva ção do momentum angular, assim que a camada NM e essencial para ter um LSSE. Como camada FMI foi utilizada a granada de trio e ferro (YIG) crescida num substrato de (GGG). Diferentes materiais metalicos foram utilizados como camada M, sendo Pt e Ta paramagn eticos e o Py ferromagnetico. O proced- imento experimental consiste na medi c~ao sistem atica da voltagem el etrica VISHE, que e produzida por ⃗ Js por meio do efeito Hall de spin inverso (ISHE) que ocorre na camada M. As medidas em YIG/Pt foram feitas numa faixa ampla de temperatura de 20 a 300 K. Os dados experimentais são fi tados com a teoria proposta para o LSSE encontrando-se boa concordância. Nossos resultados mostram que o Py e o Ta s~ao bons candidatos para detec ção do LSSE. Esta disserta ção e de grande interesse na area da caloritrônica de spin, ajudando no desenvolvimento deste campo e na concep ção de novos dispositivos tecnol ogicos baseados na spintrônica.

Os materiais cerâmicos termoelétricos preparados a partir de ligas de SiGe, são utilizados em Geradores de Potência a Radioisótopos (GTR), na conversão de energia por efeitos termoelétricos. Neste trabalho de pesquisa foram estudadas as condições de preparação destas cerâmicas a partir de ligas de Silício-Germânio. Visou-se, portanto obter a melhor eficiência, pela otimização da \"Fator de Mérito\" (ou Número de loffe) , através dos processos de preparação e tratamentos térmicos da liga, e também na dopagem das cerâmicas. As ligas de silício-germânio (Si80Ge20) foram obtidas pela técnica de crescimento Czochralski, com campo elétrico aplicado (ECZ) e também por outras técnicas de fusão e solidificação, para comparação. Amostras com homogeneidade satisfatória foram quebradas e moídas para processamento cerâmico. E em seguida o pó da liga foi então dopado, misturando-se este com pó de boro amorfo e depois prensado, a fim de se obter elementos cerâmicos semicondutores tipo-p, com propriedades termoelétricas para altas temperaturas (&#8776 1000&#176C). A sinterização foi feita por três técnicas diferentes: pela técnica dos Pós Discretos ou PIES (Pulverized and Intermixed Elements of Sintering), pelo procedimento cerâmico convencional, e pela Prensagem a Quente (HotPressing), sendo esta última usada como padrão de comparação. As amostras obtidas foram analisadas e caracterizadas por técnicas convencionais de caracterização cerâmica tais como: medidas da densidade, dos tamanhos dos grãos, porosidade, área superficial, etc. e também por medidas de alguns dos parâmetros físicos que influenciam diretamente na eficiência termoelétrica tais como: coeficiente Seebeck, calor específico e parâmetro de rede, para ligas de composição nominal Si80Ge20 sem e com dopantes para semicondutores tipo-p. Uma amostra preparada pela General Electric usando a técnica de Prensagem a Quente (Hot-Pressing), foi usada como padrão de comparação. A liga obtida pela técnica ECZ apresentou boa homogeneidade. Foi encontrado que a qualidade microestrutural das cerâmicas tais como: densidade, a regularidade e a composição química dos grãos das cerâmicas depende muito da técnica de processamento. Estes elementos cerâmicos termoelétricos poderão ser usados como fonte de energia em Geradores de Potência Termoelétrica a Radioisótopos (GTR) mais especificamente na alimentação de satélites brasileiros fabricados pelo Centro Técnico Aeroespacial (CTA) junto com o Instituto de Estudos Avançados (IEAv) através da Divisão de Energia Nuclear (IEAvENU) deste Instituto, ou entre outras aplicações para fins militares e civil / Doped ceramics elements, prepared from Si-Ge alloy are used in Radioisotopic Thermoelectric Generators (GTR) for energy conversion by thermoelectrical effects. In this research the experimentais conditions to prepare thermoeletric ceramics from Silicon-Germanium alloys have been determined. The purpose was to get the best efficiency, by optimization of the \"Merit Figure\" (or \"loffe Number\'), using different preparation methods and thermal treatments of alloys, as well as the doping of these ceramics. Silicon-Gemanium alloys (Si80Ge20) have been grown by the Czochralski technique under applied eletric field (ECZ) , as well as by others fusion techniques for comparison. Afier the fusion of the alloy, samples with satisfactory homogeneity have been smashed and milled for ceramic processing. Powder of Si-Ge alloy was then heavely doped by mixing with amorphous boron powder and pressed to get type-P semiconductor thermoelectrical ceramics elements, at high temperatures (&#8776 1000 &#176C). The sintering was made by three differents techniques: PIES method (Pulverized and Intermixed Elements of Sintering), convencional ceramic processing, and Hot-Pressing sintering, for comparison. The samples have been analyzed and characterized by conventional ceramics technique such as: determination of density, grain size, porosity, surface area, etc. and measuring toa some physical parameters that affect directly the thermoelectrical efficiency such as: Seebeck coefficient, specific heat and lattice parameter to Silicon-Germanium alloys with nominal composition Si80Ge20 with or without dopings to type-P semiconductors. A sample prepared by General Electric Company using the Hot-Pressing technique was used as standard. The alloy grown by ECZ technique showed a good homogeneity. It was found that the microstructural quality of the ceramics such as: density, grains regularity and chemical composition of the ceramics depend of the ceramic processing technique. These thermoelectrical elements can be used as power supply for the Brazilian satellites made by the Centro Técnico Aeroespacial (CTA) together with the Instituto de Estudos Avançados (IEAv) through the Divisão de Engenharia Nuclear (ENU) , and among other applications for military and civil purposes

Ce mémoire de thèse porte sur l'exploitation de l'effet Seebeck pour la caractérisation thermo-physique des matériaux thermoélectriques (TE) solides et liquides. Lors de travaux récents au sein du laboratoire, la technique photothermoélectrique (PTE) a été développée pour la caractérisation thermique de matériaux TE solides de faibles conductivités électriques. Dans ce travail, l'utilisation de cette technique a été généralisée à tous les matériaux TE solides (de faibles ou de hautes conductivités électriques). Cela est rendu possible par la prise en compte de la nature gaussienne de l'excitation thermique modulée à laquelle le matériau est soumis ainsi que par la compréhension des effets de couplage des mécanismes de transport thermique et électrique dans les matériaux TE. Dans cette thèse, plusieurs matériaux thermoélectriques solides ont été étudiés : le trisulfure de titane (TiS₃), les oxydes types Bi₂Ca₂Co₁,₇Oₓ, le séléniure du tellurure de bismuth (Bi₂Te₂,₄Se₀,₆). La tension auto-induite par effet Seebeck a été aussi exploitée pour la détection des transitions de phases que présentent certains matériaux thermoélectriques, ici le cas du séléniure de cuivre a été étudié. Une nouvelle procédure qui permet de déterminer l'évolution de la diffusivité thermique d'un matériau TE en fonction de la température est présentée. En plus des matériaux TE solides, la technique PTE a été étendue à l'étude des matériaux thermoélectriques liquides (LTE). Un modèle théorique qui décrit le signal délivré par un matériau LTE soumis à une excitation thermique périodique a été développé. Ensuite, une étude de l'évolution des propriétés thermiques d'un matériau LTE en fonction de la concentration d'un soluté a été réalisée. Enfin, l'approche dite de cavité résonnante d'ondes thermiques (TWRC) a été utilisée pour investiguer thermiquement des matériaux LTE. À notre connaissance, c'est la première fois que l'approche TWRC est utilisée pour l'analyse du signal généré par un liquide thermoélectrique. L'utilisation des LTE comme capteurs thermiques a été aussi abordée dans ce travail. / The use of the self-induced Seebeck effect in thermophysical characterization of solid and liquid thermoelectric (TE) materials is described in this manuscript. In previous works, the photothermoelectric technique (PTE) has been developed in our laboratory for the thermal characterization of solid TE materials having low electrical conductivities. In this work, we first generalized the use of the PTE technique to all solid thermoelectric materials (with high or low electrical conductivities). This is achieved by taking into account the Gaussian shape of the thermal source exciting the material as well as by the understanding of the coupling effects between thermal and electrical transport mechanisms when a TE material is submitted to a modulated thermal excitation. In this thesis, several solid thermoelectric materials were studied : Titanium trisulfide (TiS₃),Bi₂Ca₂Co₁,₇Oₓ oxydes and Bismuth Selenido-telluride (Bi₂Te₂,₄Se₀,₆). Then, the self-induced Seebeck voltage was used for the detection of phase transitions exhibited by certain thermoelectric materials. The case of the copper selenide (Cu₂Se) was studied. A new procedure allowing to follow the temperature dependance of the thermal diffusivity of solid TE materials is also presented. In this work, the PTE technique was extended to liquid thermoelectric (LTE) materials. Indeed, a theoretical model describing the signal delivered by a LTE material subject to a periodic thermal excitation has been developed. Then, a study of the evolution of the thermal properties of an electrolyte as function of a solute concentration was performed. Finally, the thermal-wave resonator cavity (TWRC) approach was used to characterize thermally LTE materials. As far as we know, this is the first method proposing a TWRC approach applied directly to the sensor itself. The use of LTE such as heat sensors was also addressed here.

When a temperature differential is applied across a semiconductor, a thermal voltage develops across it in response. The ratio of this thermal voltage to the applied temperature differential is the Seebeck coefficient, a transport coefficient that complements measurements of electrical and thermal conductivity. The physical interpretation of the Seebeck coefficient is the entropy per charge carrier divided by its charge and is hence a direct measurement of the carrier entropy in the solid state. This PhD thesis has three major outcomes. The first major outcome is a demonstration of how the Seebeck coefficient can be used as a tool to quantify the role of energetic disorder in organic semiconductors. To this end, a microfabricated chip was designed to perform accurate measurements of the Seebeck coefficient within the channel of the active layer in a field-effect transistor (FET). When measured within an FET, the Seebeck coefficient can be modulated using the gate electrode. The extent to which the Seebeck coefficient is modulated gives a clear idea of charge carrier trapping and the distribution of the density of states within the organic semiconductor. The second major outcome of this work is the observation that organic semiconducting polymers show Seebeck coefficients that are temperature independent and strongly gate voltage modulated. The extent to which the Seebeck coefficient is modulated in the polymer PBTTT is found to be larger than that in the polymer IDTBT. Taken together with conventional charge transport measurements on IDTBT, the voltage modulated Seebeck coefficient confirms the existence of a vanishingly small energetic disorder in this material. In the third and final outcome of this thesis, the magnitude of the Seebeck coefficient is shown to be larger for organic small molecules as compared to organic polymers. The basis for this is not yet clear. There are reports that such an observation is substantiated through a larger contribution from vibrational entropy that adds to the so called entropy-of-mixing contribution so as to boost the magnitude of the Seebeck coefficient in organic small molecules. As of now, this remains an open question and is a potential starting point for future work. The practical implications of this PhD thesis lie in building cost-effective and environmentally friendly waste-heat to useful energy converters based on organic polymers. The efficiency of heat to energy conversion by organic polymers tends to be higher than that for conventional semiconductors owing to the presence of narrow bands in organic polymer semiconductors.

La thermoélectricité est considérée comme une source prometteuse de l'énergie puisqu'elle est capable de convertir directement la chaleur en électricité. Ceci permet de récupérer la chaleur dissipée sans causer de la pollution. Cependant, les options applicatives à grande échelle sont encore en restriction en raison du faible rendement de conversion thermoélectrique. Par conséquent, de nombreux travaux de recherche sont consacrés à l'amélioration de la performance thermoélectrique de différents matériaux, qui est caractérisée par la figure de mérite ZT. Un ZT favorable comprend simultanément un coefficient Seebeck satisfaisant, une conductivité électrique élevée et une faible conductivité thermique. Rechercher un matériau approprié avec une meilleure performance thermoélectrique est l'objectif de nos analyses. Avec les techniques de dopage, différents éléments peuvent être ajoutés dans des semi-conducteurs à différentes concentrations. La densité de charge pourrait ainsi être modifiée pour améliorer les propriétés thermoélectriques. En raison des obstacles liés à la synthèse des matériaux, des simulations numériques basées sur différentes méthodes, telles que la théorie fonctionnelle de la densité (DFT), la dynamique moléculaire (DM), sont ensuite mises en oeuvre pour estimer l'approche d'amélioration la plus prometteuse. Au cours de cette thèse, les propriétés thermoélectriques de plusieurs matériaux sont étudiées pour des applications dans différentes situations, à savoir CsSnI₃ comme un candidat potentiel avec sa haute conductivité électrique, ZnO comme un matériau thermoélectrique transparent, Bi₂Te₃ comme un traditionnel matériau avec d'autres améliorations et la cellulose comme futur semi- conducteur organique. Comme la DFT ne concerne que les propriétés des électrons (coefficient de Seebeck, conductivité électrique, conductivité thermique due aux électrons), la conductivité thermique du réseau n'est pas incluse ici. Par conséquent, DFT avec des déplacements finis et DM sont utilisés comme méthodes complémentaires pour établir la conductivité thermique due aux phonons. De cette façon, cette thèse est divisée en deux parties. Dans la première partie, des contextes théoriques de DFT sont introduits à partir de l'équation de Schrödinger. Les résultats des simulations DFT classiques sont présentés par la suite. En utilisant des positions atomiques issues de mesures expérimentales, nous avons lancé la relaxation de la structure cristalline pour assurer que chaque atome dans le système est à sa position d'équilibre. Les structures de bande d'énergie électronique sont également calculées pour valider les configurations de calcul (énergie de coupure, conditions de convergence, etc.). Une cartographie complète des valeurs propres dans l'espace réciproque est faite et les propriétés thermoélectriques sont calculées en résolvant les équations de transport de Boltzmann. Dans la deuxième partie, les théories de base des phonons sont mentionnées, suivies des introductions des méthodes en DFT avec des déplacements finis et en DM. Nous avons mis en oeuvre des simulations DM pour étudier l'influence du dopage à l'aluminium sur la conductivité thermique du réseau pour ZnO. Nous avons également utilisé la méthode en DFT avec des déplacements finis pour étudier la variation de la conductivité thermique de l'alliage Bi₂Te₃₋ₓSeₓ. / Thermoelectricity is considered a promising source of energy since it is able to directly convert heat into electricity. This makes it possible to recover dissipated heat without causing pollution. However, large-scale applicative options are still under restriction because of the dim thermoelectric conversion yield. Therefore, numerous research works are dedicated to improving thermoelectric performance of different materials, which is characterized by the dimensionless figure of merit ZT. A favorable ZT includes simultaneously a satisfying Seebeck coefficient, a high electrical conductivity and a low thermal conductivity. To seek a suitable material with a better thermoelectric performance is the objective of our analyses. With doping technics, different elements can be added into semi-conductors within different concentrations. The charge density could be thus modified in order to change thermoelectric properties. Due to hurdles related to materials synthesis, numerical simulations based on different methods, such as density functional theory (DFT), molecular dynamics (MD), are then implemented to estimate the most promising improvement approach. During this thesis, thermoelectric properties of several materials are investigated for applications in different situations, i.e. CsSnI₃ as a potential candidate with its high electronic conductivity, ZnO as a transparent thermoelectric material, Bi₂Te₃ as a traditional material with further improvements and cellulose as future organic semi-conductor. As DFT concerns only properties of electrons (Seebeck coefficient, electric conductivity, thermal conductivity due to electrons), lattice thermal conductivity is not included herein. Therefore, DFT with finite displacement and MD are used as a complementary method to establish thermal conductivity due to phonons. In this way, this thesis is divided into two parts. In the first part, theoretical backgrounds of DFT are introduced starting with Schrödinger equation. Results of classical DFT simulations are presented afterwards. By using atomic positions from experimental measurements, we launched crystal structure relaxation to ensure that every atom in the system is at its equilibrium position. Electronic band structures are also calculated to validate calculation configurations (cutoff energy, convergence conditions, etc.). A full mapping of Eigenvalues in reciprocal space is realized and thermoelectric properties are calculated by solving Boltzmann transport equations. In the second part, basic theories of phonons are mentioned, followed by introductions of DFT with finite displacements and MD methods. We implemented MD simulations to study the influence of aluminum doping on lattice thermal conductivity for ZnO. We also used DFT with finite displacements method to study lattice thermal conductivity variation of Bi₂Te₃₋ₓSeₓ alloy.

With technology scaling, the amount of transistors on a single chip doubles itself every 18 months giving rise to increased power density levels. This has directly lead to a rapid increase of thermal induced issues on a chip and effective methodologies of removing the heat from the system has become the order of the day. Thermoelectric (TE) devices have shown promise for on-demand cooling of ICs. However, the additional energy required for cooling remains a challenge for the successful deployment of these devices. This thesis presents a closed loop control system that dynamically switches a TE module between Peltier and Seebeck modes depending on chip temperature. The autonomous system harvests energy during regular operation and uses the harvested energy to cool during high power operation. The system is demonstrated using a commercial thin-film TE device, an integrated boost regulator and few off chip components. The feasibility of the integration of the TEM and the automated mode switching within the microprocessor package is also evaluated. With continuous usage of thermoelectric modules, it starts to degrade over time due to thermal and mechanical induced stress which in turn reduces the cooling performance over time. Impact of thermal cycling on thermoelectric cooling performance over time is evaluated using the developed full chip package model.

At present, electronic devices depend upon electric charge to transfer and record information. However, such devices are approaching a scaling limit due to Joule heating. Spintronics offers a solution by exploiting the spin rather than the charge of the electron, since the propagation of spin current can in principle occur without dissipation. Immediate applications lie in magnetic random access memory and novel media for hard disk recording. Within this thesis, the Magneto-optical Kerr effect (MOKE) has been used to measure the static and dynamic magnetic properties of a number of different thin film samples that are of interest for spintronic applications. A femtosecond laser has been used to perform time-resolved MOKE (TRMOKE) and time resolved reflectivity (TRR) measurements simultaneously, which probe the spin and charge dynamics respectively. Measurements have been performed upon a continuous thin film of CrO2 that is known to be half-metallic in bulk form, and a series of YIG/Cu/Ni81Fe19 based structures that are expected to exhibit the spin Seebeck effect (SSE). Chemical vapour deposition (CVD) was used to fabricate the continuous CrO2 thin film on a (100)-oriented TiO2 substrate. Precessional magnetisation dynamics were studied by means of the TRMOKE technique. The dependence of the precession frequency and the effective damping parameter upon the static applied magnetic field were investigated. The precession frequency exhibited a minimum at the hard axis saturation field as expected. However precession was also observed for fields greater than the hard axis saturation value, perhaps suggesting the presence of a twisted magnetic state within the film. TRMOKE and TRR measurements were performed upon the YIG/Cu/Ni81Fe19 based structures for different values of the pump fluence and applied magnetic field. For fixed pump fluence and varying applied field, the frequency of precession is well described by a numerical solution of the Landau-Lifshitz equation for the Ni81Fe19 (permalloy, Py) layer. The frequency, amplitude, damping, phase and chirp of the precessional oscillations was extracted from measurements made with a field of 3 kOe applied at 2.8° from the normal to the sample plane, in a configuration designed to maximise any spin transfer torque (STT) generated by the SSE. The oscillation parameters extracted for trilayer samples and a Py reference sample were found to be very similar. Features indicative of STT predicted by simulations were not observed. This suggests that either the YIG/Cu interface was unable to efficiently transmit spin current within the samples studied here, or else that the STT generated by means of the SSE is too small to be of practical use.