付記する学位プログラム名: デザイン学大学院連携プログラム / 京都大学 / 0048 / 新制・課程博士 / 博士(工学) / 甲第21099号 / 工博第4463号 / 新制||工||1693(附属図書館) / 京都大学大学院工学研究科機械理工学専攻 / (主査)教授 西脇 眞二, 教授 椹木 哲夫, 教授 松原 厚 / 学位規則第4条第1項該当 / Doctor of Philosophy (Engineering) / Kyoto University / DFAM

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<p>Transport properties within the Boltzmann transport equation for metallic multi-layer structures as well as bulk materials, were the prime topic of this work. <i>Ab initio</i> total energy calculations for Hydrogen loaded metallic multi-layers were performed in order to shed some light onto problem of H depleted layers at the interfaces that have been experimentally observed. It was explained in connection with structural relaxation of the interface layers. </p><p>Further on conductivity behavior of Fe/V vs. Mo/V during Hydrogen load was discussed. The difference in, on first sight, rather similar multi-layer structures was explained by the magnitude of Hydrogen induced Vanadium expansion. Problem of variation of conductivity with changed c/a ratio of metals and semiconductors in general was addressed as well. The variations due to change of the Fermi surface of the corresponding materials were observed as well as some intriguing general patterns. The phenomenon could be regarded as piezoresistivity on electronic structure level. For the 3d transition metals variation of conductivity/resistivity through the period was studied.</p><p>A possible explanation for anomalous behavior of Manganese resistivity due to its much greater lattice constant in comparison to its neighbors in the period is presented. Field of disordered alloys and low dimensional magnetism was touched by discussing Mo/Ru formation energy as well as magnetic nano-wires grown on surfaces.</p><p>All total energy calculations as well as band structure calculations were performed by using Density Functional Theory based numerical computations. A short but comprehensive review of most common linear-response electron transport techniques is given.</p>

Transport properties within the Boltzmann transport equation for metallic multi-layer structures as well as bulk materials, were the prime topic of this work. Ab initio total energy calculations for Hydrogen loaded metallic multi-layers were performed in order to shed some light onto problem of H depleted layers at the interfaces that have been experimentally observed. It was explained in connection with structural relaxation of the interface layers. Further on conductivity behavior of Fe/V vs. Mo/V during Hydrogen load was discussed. The difference in, on first sight, rather similar multi-layer structures was explained by the magnitude of Hydrogen induced Vanadium expansion. Problem of variation of conductivity with changed c/a ratio of metals and semiconductors in general was addressed as well. The variations due to change of the Fermi surface of the corresponding materials were observed as well as some intriguing general patterns. The phenomenon could be regarded as piezoresistivity on electronic structure level. For the 3d transition metals variation of conductivity/resistivity through the period was studied. A possible explanation for anomalous behavior of Manganese resistivity due to its much greater lattice constant in comparison to its neighbors in the period is presented. Field of disordered alloys and low dimensional magnetism was touched by discussing Mo/Ru formation energy as well as magnetic nano-wires grown on surfaces. All total energy calculations as well as band structure calculations were performed by using Density Functional Theory based numerical computations. A short but comprehensive review of most common linear-response electron transport techniques is given.

The ultra-short gate (LG < 20 nm) CMOS components (Complementary Metal-Oxide-Semiconductor) face thermal limitations due to significant local heating induced by phonon emission by hot carriers in active regions of reduced size. This phenomenon, called self-heating effect, is identified as one of the most critical for the continuous increase in the integration density of circuits. This is especially crucial in SOI technology (silicon on insulator), where the presence of the buried insulator hinders the dissipation of heat.At the nanoscale, the theoretical study of these heating phenomena, which cannot be led using the macroscopic models (heat diffusion coefficient), requires a detailed microscopic description of heat transfers that are locally non-equilibrium. It is therefore appropriate to model, not only the electron transport and the phonon generation, but also the phonon transport and the phonon-phonon and electron-phonon interactions. The formalism of the Boltzmann transport equation (BTE) is very suitable to study this problem. In fact, it is widely used for years to study the transport of charged particles in semiconductor components. This formalism is much less standard to study the transport of phonons. One of the problems of this work concerns the coupling of the phonon BTE with the electron transport.In this context, wse have developed an algorithm to calculate the transport of phonons by the direct solution of the phonon BTE. This algorithm of phonon transport was coupled with the electron transport simulated by the simulator "MONACO" based on a statistical (Monte Carlo) solution of the BTE. Finally, this new electro-thermal simulator was used to study the self-heating effects in nano-transistors. The main interest of this work is to provide an analysis of electro-thermal transport beyond a macroscopic approach (Fourier formalism for thermal transport and the drift-diffusion approach for electric current, respectively). Indeed, it provides access to the distributions of phonons in the device for each phonon mode. In particular, the simulator provides a better understanding of the hot electron effects at the hot spots and of the electron relaxation in the access.

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Le développement de la technologie des composants CMOS ultimes à grille ultra-courte (L < 20 nm) se heurte à de nombreuses difficultés technologiques, mais également à des limites thermiques qui perturbent notablement les règles de mise à l'échelle communément employées jusqu'à présent. Les fortes densités de courant obtenues dans des zones actives aussi réduites génèrent un important échauffement local (par effet Joule), lié à l'émission de phonons par les porteurs chauds, qui peut conduire à des réductions très sensibles des performances, voire à des défaillances. Ce phénomène est identifié comme un des plus critiques pour la poursuite de l'augmentation de la densité d'intégration des circuits. Cela est particulièrement crucial dans les technologies SOI (silicium sur isolant), où la présence de l'isolant enterré constitue un frein à l'évacuation de la chaleur. À l'échelle nanométrique, l'étude théorique de ces phénomènes d'échauffement n'est plus possible par des modèles macroscopiques (coefficient de diffusion de la chaleur) mais nécessite une description microscopique détaillée des transferts de chaleur qui sont localement hors d’équilibre. Il s'agit donc de modéliser de façon appropriée, non seulement le transport électronique et la génération de phonons, mais aussi le transport de phonons hors équilibre et les interactions phonons-phonons et électrons-phonons.Le formalisme de l’équation de transport de Boltzmann (BTE) est très bien adapté à l'étude de ce problème. En effet, il est largement utilisé depuis des années pour l'étude du transport des particules chargées dans les composants semi-conducteurs. Ce formalisme est beaucoup moins standard pour étudier le transport des phonons. Une des problématiques de ce travail concerne le couplage de la résolution de la BTE des phonons avec celle des électrons.Ce travail de thèse a développé un algorithme de calcul du transport de phonons par résolution directe de la BTE des phonons. Cet algorithme de transport de phonon a été couplé au transport électronique simulé grâce au logiciel "MONACO" basé sur une résolution statistique (ou Monte Carlo) de la BTE. Finalement, ce nouveau simulateur électrothermique a été utilisé pour étudier les effets d’auto échauffement dans des nano-transistors. L’intérêt principal de ces travaux est de permettre une analyse du transport electro-thermique au-delà d’une approche macroscopique (respectivement formalisme de Fourier pour la thermique et dérive-diffusion pour le courant). En effet, il donne accès aux distributions de phonons dans le dispositif et pour chaque mode de phonon. En particulier, ce simulateur apporte une meilleure compréhension des effets des électrons chauds sur les points chauds et leur relaxation dans les accès. / The ultra-short gate (LG < 20 nm) CMOS components (Complementary Metal-Oxide-Semiconductor) face thermal limitations due to significant local heating induced by phonon emission by hot carriers in active regions of reduced size. This phenomenon, called self-heating effect, is identified as one of the most critical for the continuous increase in the integration density of circuits. This is especially crucial in SOI technology (silicon on insulator), where the presence of the buried insulator hinders the dissipation of heat.At the nanoscale, the theoretical study of these heating phenomena, which cannot be led using the macroscopic models (heat diffusion coefficient), requires a detailed microscopic description of heat transfers that are locally non-equilibrium. It is therefore appropriate to model, not only the electron transport and the phonon generation, but also the phonon transport and the phonon-phonon and electron-phonon interactions. The formalism of the Boltzmann transport equation (BTE) is very suitable to study this problem. In fact, it is widely used for years to study the transport of charged particles in semiconductor components. This formalism is much less standard to study the transport of phonons. One of the problems of this work concerns the coupling of the phonon BTE with the electron transport.In this context, wse have developed an algorithm to calculate the transport of phonons by the direct solution of the phonon BTE. This algorithm of phonon transport was coupled with the electron transport simulated by the simulator "MONACO" based on a statistical (Monte Carlo) solution of the BTE. Finally, this new electro-thermal simulator was used to study the self-heating effects in nano-transistors. The main interest of this work is to provide an analysis of electro-thermal transport beyond a macroscopic approach (Fourier formalism for thermal transport and the drift-diffusion approach for electric current, respectively). Indeed, it provides access to the distributions of phonons in the device for each phonon mode. In particular, the simulator provides a better understanding of the hot electron effects at the hot spots and of the electron relaxation in the access.

The mechanisms of thermal transport in defect-free silicon nanostructures are examined using a combination of lattice dynamics (LD) calculations and the Boltzmann transport equation (BTE). To begin, the thermal conductivity reduction in thin films is examined using a hierarchical method that first predicts phonon transport properties using LD calculations, and then solves the phonon BTE using the lattice Boltzmann method. This approach, which considers all of the phonons in the first Brillouin-zone, is used to assess the suitability of common assumptions used to reduce the computational effort. Specifically, we assess the validity of: (i) neglecting the contributions of optical modes, (ii) the isotropic approximation, (iii) assuming an averaged bulk mean-free path (i.e., the Gray approximation), and (iv) using the Matthiessen rule to combine the effect of different scattering mechanisms. Because the frequency-dependent contributions to thermal conductivity change as the film thickness is reduced, assumptions that are valid for bulk are not necessarily valid for thin films. Using knowledge gained from this study, an analytical model for the length-dependence of thin film thermal conductivity is presented and compared to the predictions of the LD-based calculations. The model contains no fitting parameters and only requires the bulk lattice constant, bulk thermal conductivity, and an acoustic phonon speed as inputs. By including the mode-dependence of the phonon lifetimes resulting from phonon-phonon and phonon-boundary scattering, the model predictions capture the approach to the bulk thermal conductivity better than predictions made using Gray models based on a single lifetime. Both the model and the LD-based method are used to assess a procedure commonly used to extract bulk thermal conductivities from length-dependent molecular dynamics simulation data. Because the mode-dependence of thermal conductivity is not included in the derivation of this extrapolation procedure, using it can result in significant error. Finally, phonon transport across a silicon/vacuum-gap/silicon structure is modelled using lattice dynamics and Landauer theory. The phonons transmit thermal energy across the vacuum gap via atomic interactions between the leads. Because the incident phonons do not encounter a classically impenetrable potential barrier, this mechanism is not a tunneling phenomenon. The heat flux due to phonon transport can be 4 orders of magnitude larger than that due to photon transport predicted from near-field radiation theory.