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Ab-Initio Phasing Using Nanocrystal Shape Transforms With Incomplete Unit Cells

Description

X-ray free electron lasers are used in measuring diffraction patterns from nanocrystals in the 'diffract-before-destroy' mode by outrunning radiation damage. The finite-sized nanocrystals provide an opportunity to recover intensity between Bragg spots by removing the modulating function that depends on crystal shape, i.e. the transform of the crystal shape. This…

X-ray free electron lasers are used in measuring diffraction patterns from nanocrystals in the 'diffract-before-destroy' mode by outrunning radiation damage. The finite-sized nanocrystals provide an opportunity to recover intensity between Bragg spots by removing the modulating function that depends on crystal shape, i.e. the transform of the crystal shape. This shape-transform dividing-out scheme for solving the phase problem has been tested using simulated examples with cubic crystals. It provides a phasing method which does not require atomic resolution data, chemical modification to the sample, or modelling based on the protein databases. It is common to find multiple structural units (e.g. molecules, in symmetry-related positions) within a single unit cell, therefore incomplete unit cells (e.g. one additional molecule) can be observed at surface layers of crystals. In this work, the effects of such incomplete unit cells on the 'dividing-out' phasing algorithm are investigated using 2D crystals within the projection approximation. It is found that the incomplete unit cells do not hinder the recovery of the scattering pattern from a single unit cell (after dividing out the shape transforms from data merged from many nanocrystals of different sizes), assuming that certain unit-cell types are preferred. The results also suggest that the dynamic range of the data is a critical issue to be resolved in order to apply the shape transform method practically.

ContributorsLiu, Haiguang (Author) / Zatsepin, Nadia (Author) / Spence, John (Author) / College of Liberal Arts and Sciences (Contributor) / Department of Physics (Contributor)

Created2014-01-01

Surface band bending and band alignment of plasma enhanced atomic layer deposited dielectrics on Ga- and N-face gallium nitride

Description

The effects of surface pretreatment, dielectric growth, and post deposition annealing on interface electronic structure and polarization charge compensation of Ga- and N-face bulk GaN were investigated. The cleaning process consisted of an ex-situ wet chemical NH[subscript 4]OH treatment and an in-situ elevated temperature NH[subscript 3] plasma process to remove…

The effects of surface pretreatment, dielectric growth, and post deposition annealing on interface electronic structure and polarization charge compensation of Ga- and N-face bulk GaN were investigated. The cleaning process consisted of an ex-situ wet chemical NH[subscript 4]OH treatment and an in-situ elevated temperature NH[subscript 3] plasma process to remove carbon contamination, reduce oxygen coverage, and potentially passivate N-vacancy related defects. After the cleaning process, carbon contamination decreased below the x-ray photoemission spectroscopy detection limit, and the oxygen coverage stabilized at ∼1 monolayer on both Ga- and N-face GaN. In addition, Ga- and N-face GaN had an upward band bending of 0.8 ± 0.1 eV and 0.6 ± 0.1 eV, respectively, which suggested the net charge of the surface states and polarization bound charge was similar on Ga- and N-face GaN. Furthermore, three dielectrics (HfO[subscript 2], Al[subscript 2]O[subscript 3], and SiO[subscript 2]) were prepared by plasma-enhanced atomic layer deposition on Ga- or N-face GaN and annealed in N[subscript 2] ambient to investigate the effect of the polarization charge on the interface electronic structure and band offsets. The respective valence band offsets of HfO[subscript 2], Al[subscript 2]O[subscript 3], and SiO[subscript 2] with respect to Ga- and N-face GaN were 1.4 ± 0.1, 2.0 ± 0.1, and 3.2 ± 0.1 eV, regardless of dielectric thickness. The corresponding conduction band offsets were 1.0 ± 0.1, 1.3 ± 0.1, and 2.3 ± 0.1 eV, respectively. Experimental band offset results were consistent with theoretical calculations based on the charge neutrality level model. The trend of band offsets for dielectric/GaN interfaces was related to the band gap and/or the electronic part of the dielectric constant. The effect of polarization charge on band offset was apparently screened by the dielectric-GaN interface states.

ContributorsYang, Jialing (Author) / Eller, Brianna S. (Author) / Nemanich, Robert (Author) / College of Liberal Arts and Sciences (Contributor) / Department of Physics (Contributor)

Created2014-09-28

Polarization Effects of GaN and AlGaN: Polarization Bound Charge, Band Bending, and Electronic Surface States

Description

GaN-based devices are currently limited by reliability issues such as gate leakage and current collapse, where the mechanisms responsible for degradation are closely related to the electronic surface state configuration. Therefore, understanding the electronic surface state configuration of GaN-based materials will help improve device performance. Since GaN has an inherent…

GaN-based devices are currently limited by reliability issues such as gate leakage and current collapse, where the mechanisms responsible for degradation are closely related to the electronic surface state configuration. Therefore, understanding the electronic surface state configuration of GaN-based materials will help improve device performance. Since GaN has an inherent polarization, these materials are also subject to a bound polarization charge, which influences the electronic state configuration. In this study, the surface band bending of N-face GaN, Ga-face GaN, and Ga-face AlGaN was measured with x-ray photoemission spectroscopy after various cleaning steps to investigate the effects of the polarization. Despite the different surface bound charge on these materials, similar band bending was observed regardless of the magnitude or direction of the charge. Specifically, the band bending varied from −0.1 eV to 0.9 eV on these samples, which supported the models of a Fermi level pinning state at ∼0.4 eV to 0.8 eV below the conduction band. Based on available literature, we suggest this pinning state is indirectly evident of a nitrogen vacancy or gallium-dangling bond.

ContributorsEller, Brianna S. (Author) / Yang, Jialing (Author) / Nemanich, Robert (Author) / College of Liberal Arts and Sciences (Contributor) / Department of Physics (Contributor)

Created2014-12-01

Time-Restricted Feeding Improves Bone Health in Mice

Description

Time restricted eating (TRE) is an increasingly popular diet strategy that has shown promise for weight loss and improving metabolic health. The impact of TRE on bone health has not been extensively studied, and the goal of this experiment is to provide more insight into this subject. 32 10-week old…

Time restricted eating (TRE) is an increasingly popular diet strategy that has shown promise for weight loss and improving metabolic health. The impact of TRE on bone health has not been extensively studied, and the goal of this experiment is to provide more insight into this subject. 32 10-week old female mice were randomly assigned to 4 groups (n = 8). These included low fat diet fed ad-libitum, low fat time restricted feeding (TRF), high fat diet fed ad-libitum, and high fat TRF. The mice adhered to these diets for 9 weeks, with the TRF groups having access to food for 8 hours per day until the sacrifice. At nine weeks, the TRF mice had significantly lowered body weight, improved body composition, and a lower fasting blood glucose. The TRF groups also experienced significant improvements in the trabecular bone density of the tibia, femur, and L3 vertebral body. This was found alongside reductions in osteoclast count and activity in the TRF mice. When compared to a baseline group of 10-week old mice, it was found that the TRF group had significantly less bone loss relative to the ad-libitum fed mice. Improvements in metabolic health, gut barrier function, and inflammation may have all contributed to the observed improvements in bone health. These results reveal a promising and previously unrecognized dietary tool to improve bone health and counteract age-related bone loss.

ContributorsJakiche, Michael (Author) / Collis, Graham (Co-author) / Roberts, Joseph (Thesis director) / Johnston, Carol (Committee member) / Barrett, The Honors College (Contributor) / Department of Physics (Contributor)

Created2024-05