Computational modeling of defects in nanoscale device materials

This PhD thesis concerns the computational modeling of the electronic and atomic structure of point defects in technologically relevant materials. Identifying the atomistic origin of defects observed in the electrical characteristics of electronic devices has been a long-term goal of first-principles methods. First principles simulations are performed in this thesis, consisting of density functional theory (DFT) supplemented with many body perturbation theory (MBPT) methods, of native defects in bulk and slab models of In0.53Ga0.47As. The latter consist of (100) - oriented surfaces passivated with A12O3. Our results indicate that the experimentally extracted midgap interface state density (Dit) peaks are not the result of defects directly at the semiconductor/oxide interface, but originate from defects in a more bulk-like chemical environment. This conclusion is reached by considering the energy of charge transition levels for defects at the interface as a function of distance from the oxide. Our work provides insight into the types of defects responsible for the observed departure from ideal electrical behaviour in III-V metal-oxidesemiconductor (MOS) capacitors. In addition, the formation energetics and electron scattering properties of point defects in carbon nanotubes (CNTs) are studied using DFT in conjunction with Green’s function based techniques. The latter are applied to evaluate the low-temperature, low-bias Landauer conductance spectrum from which mesoscopic transport properties such as the elastic mean free path and localization length of technologically relevant CNT sizes can be estimated from computationally tractable CNT models. Our calculations show that at CNT diameters pertinent to interconnect applications, the 555777 divacancy defect results in increased scattering and hence higher electrical resistance for electron transport near the Fermi level.

Properties of molecules in tunnel junctions

Molecular tunnel junctions involve studying the behaviour of a single molecule sandwiched between metal leads. When a molecule makes contact with electrodes, it becomes open to the environment which can heavily influence its properties, such as electronegativity and electron transport. While the most common computational approaches remain to be single particle approximations, in this thesis it is shown that a more explicit treatment of electron interactions can be required. By studying an open atomic chain junction, it is found that including electron correlations corrects the strong lead-molecule interaction seen by the ΔSCF approximation, and has an impact on junction I − V properties. The need for an accurate description of electronegativity is highlighted by studying a correlated model of hexatriene-di-thiol with a systematically varied correlation parameter and comparing the results to various electronic structure treatments. The results indicating an overestimation of the band gap and underestimation of charge transfer in the Hartree-Fock regime is equivalent to not treating electron-electron correlations. While in the opposite limit, over-compensating for electron-electron interaction leads to underestimated band gap and too high an electron current as seen in DFT/LDA treatment. It is emphasised in this thesis that correcting electronegativity is equivalent to maximising the overlap of the approximate density matrix to the exact reduced density matrix found at the exact many-body solution. In this work, the complex absorbing potential (CAP) formalism which allows for the inclusion metal electrodes into explicit wavefunction many-body formalisms is further developed. The CAP methodology is applied to study the electron state lifetimes and shifts as the junction is made open.

Development of miniaturized antennas and adaptive tuning solutions for body sensor network applications

Wireless Sensor Networks (WSNs) are currently having a revolutionary impact in rapidly emerging wearable applications such as health and fitness monitoring amongst many others. These types of Body Sensor Network (BSN) applications require highly integrated wireless sensor devices for use in a wearable configuration, to monitor various physiological parameters of the user. These new requirements are currently posing significant design challenges from an antenna perspective. This work addresses several design challenges relating to antenna design for these types of applications. In this thesis, a review of current antenna solutions for WSN applications is first presented, investigating both commercial and academic solutions. Key design challenges are then identified relating to antenna size and performance. A detailed investigation of the effects of the human body on antenna impedance characteristics is then presented. A first-generation antenna tuning system is then developed. This system enables the antenna impedance to be tuned adaptively in the presence of the human body. Three new antenna designs are also presented. A compact, low-cost 433 MHz antenna design is first reported and the effects of the human body on the impedance of the antenna are investigated. A tunable version of this antenna is then developed, using a higher performance, second-generation tuner that is integrated within the antenna element itself, enabling autonomous tuning in the presence of the human body. Finally, a compact sized, dual-band antenna is reported that covers both the 433 MHz and 2.45 GHz bands to provide improved quality of service (QoS) in WSN applications. To date, state-of-the-art WSN devices are relatively simple in design with limited antenna options available, especially for the lower UHF bands. In addition, current devices have no capability to deal with changing antenna environments such as in wearable BSN applications. This thesis presents several contributions that advance the state-of-the-art in this area, relating to the design of miniaturized WSN antennas and the development of antenna tuning solutions for BSN applications.