Physics Theses and Dissertations
Permanent URI for this collectionhttp://hdl.handle.net/1903/2800
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Item Modeling and simulation of organic molecular clusters and overlayers on solid surfaces(2011) Liu, Qiang; Weeks, John D; Physics; Digital Repository at the University of Maryland; University of Maryland (College Park, Md.)Driven by the rapid development of experimental methods and technology, nano scale physics and chemistry has become more and more important and practicable to study. Monolayers of organic molecules have been studied a lot recently because of many potential applications, such as organic photovoltaic devices (OPV) or organic Liquid Electric Diodes (OLED). It is important to understand and interpret these new experimental advances. At molecular scales, Monte Carlo (MC) simulations and molecular dynamics (MD) are two important methods in computational chemistry and materials science. This dissertation will use these simulation methods along with statistical mechanical theory to study the behavior of single monolayers of organic molecules on solid surfaces. First we give a brief introduction to two dimensional molecular systems. Different from bulk system or single molecules, 2D systems have many unique properties, and attract much experimental and theoretical research attention. Some common methods in experimental and theoretical studies are reviewed. After introducing the properties and experimental results of ACA/Ag(111), we build a lattice gas model and run Monte Carlo simulations to help interpret the experiments. The Pair approximation, a generalization of mean-field theory, is used to calculate the global phase diagrams and put our model into the more general class of spin-1 Ising models. The pair approximation can be used for modeling various monolayer organic molecular systems which correspond to different regions of the parameter space. Then we studied the C60/ZnPc/Ag(111) system, using molecular dynamic simulations. The C60 molecules form unusual chain structures instead of the close packed islands seen on metal surfaces, and we try to provide a theoretical explanation. Finally we use a density functional theory software to calculate the electronic structures of the C60/ZnPc/Ag(111) systems. This calculation predicts a 0.4e charge transfer from substrate to C60 molecule, which we believe is important for the C60 interactions on these surfaces. In general this thesis studies the behavior of organic monolayers and bilayers on metal substrates. This basic work could help us to understand general 2-D system dynamics and electronic properties, and may help us to find new interesting systems with special properties and applications.Item INTERFACE EFFECTS ON NANOELECTRONICS(2009) Conrad, Brad Richard; Williams, Ellen D; Physics; Digital Repository at the University of Maryland; University of Maryland (College Park, Md.)Nanoelectronics consist of devices with active electronic components on the nanometer length scale. At such dimensions most, if not all, atoms or molecules composing the active device region must be on or near a surface. Also, materials effectively confined to two dimensions, or when subject to abrupt boundary conditions, generally do not behave the same as materials inside three dimensional, continuous structures. This thesis is a quantitative determination of how surfaces and interfaces in organic nanoelectronic devices affect properties such as charge transport, electronic structure, and material fluctuations. Si/SiO2 is a model gate/gate dielectric for organic thin film transistors, therefore proper characterization and measurement of the effects of the SiO2/organic interface on device structures is extremely important. I fabricated pentacene thin film transistors on Si/SiO2 and varied the conduction channel thickness from effectively bulk (~40nm) to 2 continuous conducting layers to examine the effect of substrate on noise generation. The electronic spectral noise was measured and the generator of the noise was determined to be due to the random spatial dependence of grain boundaries, independent of proximity to the gate oxide. This result led me to investigate the mechanisms of pentacene grain formation, including the role of small quantities of impurities, on silicon dioxide substrates. Through a series of nucleation, growth and morphology studies, I determined that impurities assist in nucleation on SiO2, decreasing the stable nucleus size by a third and increasing the overall number of grains. The pentacene growth and morphology studies prompted further exploration of pentacene crystal growth on SiO2. I developed a method of making atomically clean ultra-thin oxide films, with surface chemistry and growth properties similar to the standard thick oxides. These ultra-thin oxides were measured to be as smooth as cleaned silicon and then used as substrates for scanning tunneling microscopy of pentacene films. The increased spatial resolution of this technique allowed for the first molecular resolution characterization of the standing-up pentacene crystal structure near the gate dielectric, with molecules oriented perpendicular to the SiO2 surface. Further studies probed how growth of C60 films on SiO2 and pentacene surfaces affected C60 morphology and electronic structure to better understand solar cell heterojunctions.