Neste trabalho estudamos a estrutura eletrônica de defeitos pontuais em diamante , os quais introduzem níveis profundos na faixa proibida deste material. Utilizamos o modelo de aglomerado molecular dentro de dois formalismos: o Método do Espalhamento Múltiplo X (MS- X), que é um método de primeiros princípios e o método \"Complete Neglect of Differential Overlap\" (CNDO/ BW), que é semi-empírico. Foi empregado um tratamento adequado para os orbitais de superfície em cada um dos dois formalismos . Foram estudados dois sistemas: o Nitrogênio substitucional e a vacância simples. Para o Nitrogênio, analisamos as possíveis distorções associadas a este centro, procurando interpretar os resultados experimentais. A vacância simples mostrou-se ser um sistema bastante semelhante à vacância simples em Silício: em ambos os casos observa - se uma distorção Jahn-Teller. O modelo adotado mostrou- se capaz de descrever satisfatoriamente as estruturas eletrônicas dos dois centros estudados, fornecendo resultados quantitativos que são comparados com a experiência . / In this work we studied the electronic structure of point defects in diamond. To do this we used the molecular cluster model within two formalisms: the first-principles X Scattered wave method MS-X ) and the semiempirical Complete Neglect of Differential Overlap (CNOO/BW) method. In each case, an adequate surface orbitals treatment was utilized. We studied the following systems: the substitutional Nitrogen and the simple neutral vacancy. For the substitutional Nitrogen. We analyzed the possible distortion related to this center trying to interprete the experimental results. For the simple neutral vacancy in diamond. The results showed to be similar to the simple Silicon vacancy picture: In both cases we observed a Jahn-Teller distortion (lowering the symmetry of the center). The adopted model showed to be able to describe satisfactorily their electronic structures, and quantitative results are given, which are compared with the experimental data.

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Les matériaux III-N ont apporté un gain considérable au niveau des performances des composants pour les applications en électronique de puissance. Les potentialités majeures du GaN pour ces applications résident dans son grand champ de claquage qui résulte de sa large bande interdite, son champ de polarisation élevé et sa vitesse de saturation importante. Les hétérostructures AlGaN/GaN ont été jusqu’à maintenant le système de choix pour l’électronique de puissance. Les limites sont connues et des alternatives sont étudiées pour les surmonter. Ainsi, les hétérostructures InAlN/GaN en accord de maille ont suscité beaucoup d’intérêts, notamment pour des applications en électronique de puissance à haute fréquence. L’enjeu de ce travail de thèse consiste à élaborer et caractériser des hétérostructures HEMTs (High Electron Mobility Transistors) afin d’établir des corrélations entre défauts structuraux, électriques et procédés de fabrication. Une étude sera donc menée sur la caractérisation de composants AlGaN/GaN afin de cerner les paramètres de croissance susceptibles d’avoir un impact notable sur la qualité structurale et électrique de la structure, notamment sur l’isolation électrique des couches tampons et le transport des porteurs dans le canal. En ce qui concerne les HEMTs InAlN/GaN, l’objectif est d’évaluer la qualité de la couche barrière. Pour cela, une étude de l’influence des épaisseurs ainsi que la composition de la barrière sera menée. La combinaison de ces études permettra d’identifier la structure optimale. Ensuite, l’analyse des contacts Schottky par des mesures de courant et de capacité à différentes températures nous permettra d’identifier les différents modes de conduction à travers la barrière. Enfin, les effets de pièges qui constituent l’une des limites fondamentales inhérentes aux matériaux étudiés seront caractérisés par différentes méthodes de spectroscopie de défauts. / III-N materials have made a significant gain in component performance for power electronics applications. The major potential of GaN for these applications lies in its large breakdown field resulting from its wide bandgap, high polarization field and high electronic saturation velocity. AlGaN/GaN heterostructures have been, until recently, the system of choice for power electronics. The limits are known and alternatives are studied to overcome them. Thus, lattice matched InAlN/GaN heterostructures have attracted a great deal of research interest, especially for high frequency power electronic applications. The aim in this work of thesis consists in developing and in characterizing High Electron Mobility Transistors (HEMTs) to establish correlations between structural, electrical defects and technologic processes. A study will therefore be conducted on the characterization of AlGaN/GaN components to enhance the parameters of growth susceptible to have a notable impact on the structural and electrical quality of the structure, in particular on the electrical isolation of the buffer layers and the transport properties. For InAlN/GaN HEMTs, the objective is to evaluate the quality of the barrier layer. For this, a study of the influence of the thickness as well as the composition of the barrier will be conducted. The combination of these studies will allow identifying the optimum structure. Then, the analysis of Schottky contacts by measurements of current and capacity at different temperatures will allow us to identify the several conduction modes through the barrier. Finally, the effects of traps which constitute one of the fundamental limits inherent to the studied materials will be characterized by various defects spectroscopy methods.

Recombination mechanisms in gallium arsenide have been studied using temperature-dependent time-resolved photoluminescence-decay. New analytical methods are presented to improve the accuracy in bulk lifetime measurement, and these have been used to resolve the temperature-dependent lifetime. Fits to temperature-dependent lifetime yield measurement of the radiative-efficiency, revealing that samples grown by the Czochralski and molecular-beam-epitaxy methods are limited by radiative-recombination at 77K, with defect-mediated nonradiative-recombination becoming competitive at 300K and above. In samples grown with both doping types using molecular-beam-epitaxy, a common exponential increase in capture cross-section characterized by a high value of E_infinity=(258 +/- 1)meV was observed from the high-level injection lifetime over a wide temperature range (300-700K). This common signature was also observed from 500-600K in the hole-lifetime observed in n-type Czochralski GaAs where E_infinity=(261 +/- 7)meV was measured, which indicates that this signature parametrizes the exponential increase in hole-capture cross-section. The high E_infinity value rules out all candidate defects except for EL2, by comparison with hole-capture cross-section data previously measured by others using deep-level transient spectroscopy. / Thesis / Doctor of Philosophy (PhD)