Charge and spin transport in nanoscale junction from first principles

Recently nanoscale junctions consisting of 0-D nanostructures (single molecule) or 1-D nanostructures (semiconducting nanowire) sandwiched between two metal electrodes are successfully fabricated and characterized. What lacks in the recent developments is the understanding of the mechanism behind the observed phenomena at the level of atoms and electrons. For example, the origin of observed switching effect in a semiconducting nanowire due to the influence of an external gate bias is not yet understood at the electronic structure level. On the same context, different experimental groups have reported different signs in tunneling magneto-resistance for the same organic spin valve structure, which has baffled researchers working in this field. In this thesis, we present the answers to some of these subtle questions by investigating the charge and spin transport in different nanoscale junctions. A parameter-free, single particle Green’s function approach in conjunction with a posteriori density functional theory (DFT) involving a hybrid orbital dependent functional is used to calculate the tunneling current in the coherent transport limit. The effect of spin polarization is explicitly incorporated to investigate spin transport in a nanoscale junction. Through the electron transport studies in PbS nanowire junction, a new orbital controlled mechanism behind the switching of the current is proposed. It can explain the switching behavior, not only in PbS nanowire, but in other lead-chalcogenide nanowires as well. Beside this, the electronic structure properties of this nanowire are studied using periodic DFT. The quantum confinement effect was investigated by calculating the bandgap of PbS nanowires with different diameters. Subsequently, we explain an observed semiconducting to metallic phase transition of this nanowire by calculating the bandgap of the nanowire under uniform radial strain. The compressive radial strain on the nanowire was found to be responsible for the metallic to semiconducting phase transition. Apart from studying one dimensional nanostructure, we also present transport properties in zero dimensional single molecular junctions. We proposed a new codoping approach in a single molecular carborane junction, where a cation and an anion are simultaneously doped to find the role of a single atom in the device. The main purpose was to build a molecular junction where a single atom can dictate the flow of electrons in a circuit. Recent observations of both positive and negative sign in tunneling magnetoresistance (TMR) the using same organic spin-valve structure hasmystified researchers. From our spin dependent transport studies in a prototypical organic molecular tunneling device, we found that a 3% change in metal-molecule interfacial distance can alter the sign of TMR. Changing the interfacial distance by 3%, the number of participating eigenstates as well as their orbital characteristic changes for anti-parallel configuration of the magnetization at the two electrodes, leading to the sign reversal of the TMR. Apart from this, the magnetic proximity effect under applied bias is investigated quantitatively, which can be used to understand the observed unexpectedmagnetismin carbon basedmaterials when they are in close proximity with magnetic substrates.

Optical hysteresis of ridge waveguide magnetic garnet films and cavities in two-dimensional magneto-photonic crystal slabs

Magnetic iron garnets as well as magnetic photonic crystals are of great interests in magneto-optic applications such as isolators, current captors, circulators, TE-TM mode conversion, wavelength accordable filters, optical sensors and switches, all of which provide a promising platform for future integrated optical circuits. In the present work, two topics are studied based on magnetic iron garnet films. In the first part, the characteristics of the magnetization are investigated for ridge waveguides fabricated on (100) oriented iron garnet thin films. The magnetic response in magneto-optic waveguides patterned on epitaxial magnetic garnet films depends on the crystallographic orientation of the waveguides and the magnetic anisotropy of the material. These can be studied by polarization rotation hysteresis loops, which are related to the component of magnetization parallel to the light propagation direction and the linear birefringence. Polarization rotation hysteresis loops for low birefringence waveguides with different orientations are experimentally investigated. Asymmetric stepped curves are obtained from waveguides along, due to the large magnetocrystalline anisotropy in the plane. A model based on the free energy density is developed to demonstrate the motion of the magnetization and can be used in the design of magneto-optic devices. The second part of this thesis focuses on the design and fabrication of high-Q cavities in two-dimensional magneto-photonic crystal slabs. The device consists of a layer of silicon and a layer of iron garnet thin film. Triangular lattice elliptical air holes are patterned in the slab. The fundamental TM band gap overlaps with the first-order TE band gap from 0374~0.431(a/λ) showing that both TE and TM polarization light can be confined in the photonic crystals. A nanocavity is designed to obtain both TE and TM defect modes in the band gaps. Additional work is needed to overlap the TE and TM defect modes and obtain a high-Q cavity so as to develop miniaturized Faraday rotators.

VISUAL-INERTIAL INTEGRATION FOR HUMAN MOTION TRACKING AND NAVIGATION IN FREE-LIVING ENVIRONMENTS

The aging population has become a burning issue for all modern societies around the world recently. There are two important issues existing now to be solved. One is how to continuously monitor the movements of those people having suffered a stroke in natural living environment for providing more valuable feedback to guide clinical interventions. The other one is how to guide those old people effectively when they are at home or inside other buildings and to make their life easier and convenient. Therefore, human motion tracking and navigation have been active research fields with the increasing number of elderly people. However, motion capture has been extremely challenging to go beyond laboratory environments and obtain accurate measurements of human physical activity especially in free-living environments, and navigation in free-living environments also poses some problems such as the denied GPS signal and the moving objects commonly presented in free-living environments. This thesis seeks to develop new technologies to enable accurate motion tracking and positioning in free-living environments. This thesis comprises three specific goals using our developed IMU board and the camera from the imaging source company: (1) to develop a robust and real-time orientation algorithm using only the measurements from IMU; (2) to develop a robust distance estimation in static free-living environments to estimate people’s position and navigate people in static free-living environments and simultaneously the scale ambiguity problem, usually appearing in the monocular camera tracking, is solved by integrating the data from the visual and inertial sensors; (3) in case of moving objects viewed by the camera existing in free-living environments, to firstly design a robust scene segmentation algorithm and then respectively estimate the motion of the vIMU system and moving objects. To achieve real-time orientation tracking, an Adaptive-Gain Orientation Filter (AGOF) is proposed in this thesis based on the basic theory of deterministic approach and frequency-based approach using only measurements from the newly developed MARG (Magnet, Angular Rate, and Gravity) sensors. To further obtain robust positioning, an adaptive frame-rate vision-aided IMU system is proposed to develop and implement fast vIMU ego-motion estimation algorithms, where the orientation is estimated in real time from MARG sensors in the first step and then used to estimate the position based on the data from visual and inertial sensors. In case of the moving objects viewed by the camera existing in free-living environments, a robust scene segmentation algorithm is firstly proposed to obtain position estimation and simultaneously the 3D motion of moving objects. Finally, corresponding simulations and experiments have been carried out.