A redistribuição e ativação elétrica dos dopantes tipo n (As e Sb) e tipo p (Ga e In) em Si com excesso de vacâncias foram analisadas. As vacâncias foram geradas por implantação iônica de altas doses de oxigênio ou nitrogênio em alta temperatura, de acordo com procedimentos já estudados. Em seguida foram implantados os dopantes com dose de 5x1014 cm-2 a 20 keV na região rica em vacâncias. Dopagens idênticas foram realizadas em amostras de Si sem vacâncias e em SIMOX. Em seguida foram feitos recozimentos a 1000ºC por 10 s ou 15 min. Os perfis atômicos dos dopantes foram medidos com Medium Energy Ion Scattering e os perfis dos dopantes ativados, com Hall diferencial. A redistribuição e as propriedades elétricas de cada um dos dopantes no Si sem vacâncias foram bastante similares às observadas no SIMOX, porém várias diferenças foram observadas em relação às amostras com excesso de vacâncias. As vacâncias reduziram a ativação elétrica do As e do Sb, mas proporcionaram maior estabilidade da ativação após recozimentos longos. A redistribuição destes dopantes foi infuenciada pelo íon usado na geração das vacâncias, ou seja, nitrogênio ou oxigênio. O oxigênio proporcionou maior dose retida de As e o nitrogênio, maior dose retida de Sb. Já para o Ga e o In, as vacâncias tiveram papel fundamental na sua redistribuição, diminuindo a difusão para fora das amostras e garantindo maior dose retida. A ativação elétrica do Ga e especialmente a do In foram baixas, onde observamos forte influência do íon pré-implantado, principalmente o oxigênio. / The redistribution and electrical activation of n type (As and Sb) and p type (Ga and In) dopants in Si with excess vacancy concentration were analyzed. The vacancies were formed by high dose ion implantation of oxygen or nitrogen at high temperature, following previously studied procedures. Dopants were implanted to a dose of 5x1014 cm-2 at 20 keV in the vacancy rich regions of the samples. Identical doping implantations were performed in bulk Si and SIMOX. Samples were then submitted to thermal annealing at 1000ºC for 10 s or 15 min. The dopants atomic profiles were obtained by Medium Energy Ion Scattering and the active dopant profiles, by differential Hall measurements. The redistribution and the electrical properties of each dopant in bulk Si were similar to those observed in SIMOX, but several differences were observed in the vacancy-rich samples. Vacancies reduced the electrical activation of As and Sb, although the activation was maintained stable after long annealing times. The redistribution of these dopants was, otherwise, dominated by the ion used in the vacancy generation, i.e., nitrogen or oxygen. The presence of oxygen resulted in larger As retained dose, while the presence of nitrogen, in larger Sb retained dose. Regarding the p type dopants, Ga and In, the vacancies played an important role in their redistribution, reducing their out-diffusion and allowing larger retained doses. Ga and especially In electrical activation was low, where strong influence of the pre-implanted ions was observed, especially oxygen.

Le polytype cubique du carbure de silicium (3C-SiC) est un matériau très prometteur pour les applications MEMS. En plus de sa tenue mécanique et chimique, il peut être épitaxié sur des substrats Si de faible coût. De plus, l'hétéroépitaxie multiple, c’est-à-dire quand on empile plusieurs couches Si et 3C-SiC peut ouvrir des pistes pour de nouveaux dispositifs à base de 3C-SiC. Vue la complexité de développer de telles hétérostructures, nous avons procédé à l'amélioration de la qualité de chaque couche séparément. De plus, nous avons mené une étude approfondie sur la nature des défauts dans chaque couche. Après le développement de l'hétérostructure complète, nous avons procédé à la fabrication de microstructures à base de cet empilement. Nous présentons une méthode inédite pour former des membranes de 3C-SiC auto-supportées. Cette technique simplifie considérablement le procédé de fabrication de membranes tout en réduisant le temps de fabrication et le coût. En outre, elle aide à surmonter plusieurs problèmes techniques. / Due to its outstanding physico-chemical properties, the cubic polytype of silicon carbide (3C-SiC) gained significant interest in several fields. In particular, this material emerged as a potential candidate to replace Si in MEMS devices operating in harsh environment. The development of 3C-SiC/Si/3C-SiC heterostructures on top of Si substrate can pave the road towards original and novel MEMS devices profiting from the properties of the 3C-SiC. However, such epitaxial system suffers from wide range of defects characterizing each layer. Thus, we first tried to improve the quality of each layer in this heterostructure. This was achieved relying on two levers; (i) the optimization of the growth parameters of each layer and (ii) the understanding of the nature of defects present in each layer. These two key points combined together allowed an in-depth understanding of the limit of improvement of the overall quality of this heterostructure. After the development of the complete heterostructure, the fabrication of 3C-SiC microstructures was performed. Furthermore, we presented an unprecedented method to form free-standing 3C-SiC membranes in-situ during its growth stage. This novel technique is expected to markedly simplify the fabrication process of suspended membranes by reducing the fabrication time and cost.

Die Kenntnisse über die zur Passivierung führenden Wechselwirkungen des Verunreinigungselements Cu mit EL2 und EL6 wurden dahingehend erweitert, dass ein Gültigkeitsbereich für die Messungen zur Bestimmung der konzentrationsproportionalen Messgröße der Defekte festgelegt wurde. Der Defekt EL6 ist das die 0.8 eV-PL-Emission bedingende und die Ladungsträgerlebensdauer determinierende Rekombinationszentrum. Die Lebensdauer wird durch mindestens ein weiteres Zentrum beeinflusst. Die atomare Struktur des EL6 wurde mit AsGa VAs und die des weiteren Zentrums mit Asi bestimmt. Mittels Wärmebehandlung kann die Ladungsträgerlebensdauer gezielt beeinflusst werden. Bei der Bildung und Annihilation sowie der Verteilung der Defekte EL2, EL6, VGa und der As-Ausscheidungen besteht eine wechselseitige Korrelation. Sowohl strukturelle Defekte als auch die Inkorporation von Dotierelementen, deren Atomradien deutlich kleiner sind als Ga und As, stellen beeinflussende Faktoren dar. Das Defekt-Transformations-Modell erklärt die Bildung wachstumsfähiger Keime einer As-Ausscheidung durch EL2 bzw. EL6 mit den sich in der ersten Koordingationssphäre befindenden As-Atomen. Das Gitterrelaxations-Modell ermöglicht die Interpretation der katalytischen Wirkung des Dotierelements C. Die Umsetzung dieser Ergebnisse bedeutet die Anwendung des Defect Engineerings im SI-LEC-GaAs.

Graphene, an allotrope of carbon, has demonstrated exceptional mechanical, thermal, electronic, and optical properties. Complementary to such innate properties, structural modification through chemical functionalization or defect engineering can significantly enhance the properties and functionality of graphene and its derivatives. Hence, understanding structure-property relationships in graphene-based metamaterials has garnered much attention in recent years. In this thesis, we present molecular dynamics studies aimed at elucidating structure-property relationships that govern the thermomechanical response of interlayer-bonded graphene bilayers. First, we present a systematic and thorough analysis of thermal transport in interlayer-bonded twisted bilayer graphene (IB-TBG). We find that the introduction of interlayer C-C bonds in these bilayer structures causes an abrupt drop in the in-plane thermal conductivity of pristine, non-interlayer-bonded bilayer graphene, while further increase in the interlayer C-C bond density (2D diamond fraction) leads to a monotonic increase in the in-plane thermal conductivity of the resulting superstructures approaching the high in-plane thermal conductivity of 2D diamond (diamane). We also find a similar trend in the in-plane thermal conductivity of interlayer-bonded graphene bilayers with randomly distributed individual interlayer C-C bonds (RD-IBGs) as a function of interlayer C-C bond density, but with the in-plane thermal conductivity of the IB-TBG 2D diamond superstructures consistently exceeding that of RD-IBGs at a given interlayer bond density. We analyze the simulation results employing effective medium and percolation theories and explain the predicted dependence of in-plane thermal conductivity on interlayer bond density on the basis of lattice distortions induced in the bilayer structures as a result of interlayer bonding. Our findings demonstrate that the in-plane thermal conductivity of IB-TBG 2D diamond superstructures and RD-IBGs can be precisely tuned by controlling interlayer C-C bond density with important implications for the thermal management applications of interlayer-bonded few-layer graphene derivatives. Secondly, we report results on the mechanical and structural response to shear deformation of nanodiamond superstructures in interlayer-bonded twisted bilayer graphene (IB-TBG) and interlayer-bonded graphene bilayers with randomly distributed individual interlayer C-C bonds (RD-IBGs). We find that IB-TBG nanodiamond superstructures subjected to shear deformation undergo a brittle-to-ductile transition (BDT) with increasing interlayer bond density (nanodiamond fraction). However, RD-IBG bilayer sheets upon shear deformation consistently undergo brittle failure without exhibiting a BDT. We identify, explain, and characterize in atomic-level detail the different failure mechanisms of the above bilayer structures. We also report the dependence of the mechanical properties, such as shear strength, crack initiation strain, toughness, and shear modulus, of these graphene bilayer sheets on their interlayer bond density and find that these properties differ significantly between IB-TBG nanodiamond superstructures and RD-IBG sheets. Our findings show that the mechanical properties of interlayer-bonded bilayer graphene sheets, including their ductility and the type of failure they undergo under shear deformation, can be systematically tailored by controlling interlayer bond density and distribution. These findings contribute significantly to our understanding of these 2D graphene-based materials as mechanical metamaterials.