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.

Managerial perseptions on corporate social responsbility: A Transatlantic comparison between forest products companies in Europe and North America

Corporate Social Responsibility (CSR) addresses the responsibility of companies for their impacts on society. The concept of strategic CSR is becoming increasingly mainstreamed in the forest industry, but there is, however, little consensus on the definition and implementation of CSR. The objective of this research is to build knowledge on the characteristics of CSR and to provide insights on the emerging trend to increase the credibility and legitimacy of CSR through standardization. The study explores how the sustainability managers of European and North American forest companies perceive CSR and the recently released ISO 26000 guidance standard on social responsibility. The conclusions were drawn from an analysis of two data sets; multivariate survey data based on one subset of 30 European and 13 North American responses, and data obtained through in-depth interviewing of 10 sustainability managers that volunteered for an hour long phone discussion about social responsibility practices at their company. The analysis concluded that there are no major differences in the characteristics of cross-Atlantic CSR. Hence, the results were consistent with previous research that suggests that CSR is a case- and company-specific concept. Regarding the components of CSR, environmental issues and organizational governance were key priorities in both regions. Consumer issues, human rights, and financial issues were among the least addressed categories. The study reveals that there are varying perceptions on the ISO 26000 guidance standard, both positive and negative. Moreover, sustainability managers of European and North American forest companies are still uncertain regarding the applicability of the ISO 26000 guidance standard to the forest industry. This study is among the first to provide a preliminary review of the practical implications of the ISO 26000 standard in the forest sector. The results may be utilized by sustainability managers interested in the best practices on CSR, and also by a variety of forest industrial stakeholders interested in the practical outcomes of the long-lasting CSR debate.

Sustainability study of nanomaterials including societal and occupational implications

In recent years there has been a tremendous amount of research in the area of nanotechnology. History tells us that the commercialization of technologies will always be accompanied by both positive and negative effects for society and the environment. Products containing nanomaterials are already available in the market, and yet there is still not much information regarding the potential negative effects that these products may cause. The work presented in this dissertation describes a holistic approach to address different dimensions of nanotechnology sustainability. Life cycle analysis (LCA) was used to study the potential usage of polyethylene filled with nanomaterials to manufacture automobile body panels. Results showed that the nanocomposite does not provide an environmental benefit over traditional steel panels. A new methodology based on design of experiments (DOE) techniques, coupled with LCA, was implemented to investigate the impact of inventory uncertainties. Results showed that data variability does not have a significant effect on the prediction of the environmental impacts. Material profiles for input materials did have a highly significant effect on the overall impact. Energy consumption and material characterization were identified as two mainstreams where additional research is needed in order to predict the overall impact of nanomaterials more effectively. A study was undertaken to gain insights into the behavior of small particles in contact with a surface exposed to air flow to determine particle lift-off from the surface. A mapping strategy was implemented that allows for the identification of conditions for particle liftoff based on particle size and separation distance from the wall. Main results showed that particles smaller than 0:1mm will not become airborne under shear flow unless the separation distance is greater than 15 nm. Results may be used to minimize exposure to airborne materials. Societal implications that may occur in the workplace were researched. This research task explored different topics including health, ethics, and worker perception with the aim of identifying the base knowledge available in the literature. Recommendations are given for different scenarios to describe how workers and employers could minimize the unwanted effects of nanotechnology production.

TEACHING MENSTRUAL HEALTH AND HYGIENE TO YOUNG WOMEN IN EASTERN UGANDA WITH REUSABLE MENSTRUAL PADS

In order to identify the impact of teaching menstrual health and hygiene with reusable menstrual pads on knowledge retention and school attendance, qualitative and quantitative data was collected from three rural schools in three districts of eastern Uganda: Amuria, Bukedea, and Ngora. Research techniques employed were preliminary and post surveys of 85 young women; average age 16.9 years. Findings include positive and negative results. Participants’ feelings of normalcy and comfort increased and participants had improved understanding of sexual climax and appropriate menstrual management strategies. There was no statistically significant impact of teaching on topics of sexual intercourse or pregnancy. The impact of reusable menstrual pad sanitary technology on school attendance was negative as more young women reported missing up to a full day of school during their menstrual period (χ2 (3, 73) = 7.81, p = 0.05). Study limitations are discussed and future work is suggested.