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This dissertation is focused on material property exploration and analysis using computational quantum mechanics methods. Theoretical calculations were performed on the recently discovered hexahydride materials A2SiH6 (A=Rb, K) to calculate the lattice dynamics of the systems in order to check for structural stability, verify the experimental Raman and infrared spectrospcopy results, and obtain the theoretical free energies of formation. The electronic structure of the systems was calculated and the bonding and ionic properties of the systems were analyzed. The novel hexahydrides were compared to the important hydrogen storage material KSiH3. This showed that the hypervalent nature of the SiH62- ions reduced the Si-H bonding strength considerably. These hydrogen rich compounds could have promising energy applications as they link to alternative hydrogen fuel technology. The carbide systems Li-C (A=Li,Ca,Mg) were studied using \emph{ab initio} and evolutionary algorithms at high pressures. At ambient pressure Li2C2 and CaC2 are known to contain C22- dumbbell anions and CaC2 is polymorphic. At elevated pressure both CaC2 and Li2C2 display polymorphism. At ambient pressure the Mg-C system contains several experimentally known phases, however, all known phases are shown to be metastable with respect to the pure elements Mg and C. First principle investigation of the configurational space of these compounds via evolutionary algorithms results in a variety of metastable and unique structures. The binary compounds ZnSb and ZnAs are II-V electron-poor semiconductors with interesting thermoelectric properties. They contain rhomboid rings composed of Zn2Sb2 (Zn2As2) with multi-centered covalent bonds which are in turn covalently bonded to other rings via two-centered, two-electron bonds. Ionicity was explored via Bader charge analysis and it appears that the low ionicity that these materials display is a necessary condition of their multicentered bonding. Both compounds were found to have narrow, indirect band gaps with multi-valley valence and conduction bands; which are important characteristics for high thermopower in thermoelectric materials. Future work is needed to analyze the lattice properties of the II-V CdSb-type systems, especially in order to find the origin of the extremely low thermal conductivity that these systems display.
ContributorsBenson, Daryn Eugene (Author) / Häussermann, Ulrich (Thesis advisor) / Shumway, John (Thesis advisor) / Chamberlin, Ralph (Committee member) / Sankey, Otto (Committee member) / Treacy, Mike (Committee member) / Arizona State University (Publisher)
Created2013
Description
In this research, our goal was to fabricate Josephson junctions that can be stably processed at 300°C or higher. With the purpose of integrating Josephson junction fabrication with the current semiconductor circuit fabrication process, back-end process temperatures (>350 °C) will be a key for producing large scale junction circuits reliably, which requires the junctions to be more thermally stable than current Nb/Al-AlOx/Nb junctions. Based on thermodynamics, Hf was chosen to produce thermally stable Nb/Hf-HfOx/Nb superconductor tunnel Josephson junctions that can be grown or processed at elevated temperatures. Also elevated synthesis temperatures improve the structural and electrical properties of Nb electrode layers that could potentially improve junction device performance. The refractory nature of Hf, HfO2 and Nb allow for the formation of flat, abrupt and thermally-stable interfaces. But the current Al-based barrier will have problems when using with high-temperature grown and high-quality Nb. So our work is aimed at using Nb grown at elevated temperatures to fabricate thermally stable Josephson tunnel junctions. As a junction barrier metal, Hf was studied and compared with the traditional Al-barrier material. We have proved that Hf-HfOx is a good barrier candidate for high-temperature synthesized Josephson junction. Hf deposited at 500 °C on Nb forms flat and chemically abrupt interfaces. Nb/Hf-HfOx/Nb Josephson junctions were synthesized, fabricated and characterized with different oxidizing conditions. The results of materials characterization and junction electrical measurements are reported and analyzed. We have improved the annealing stability of Nb junctions and also used high-quality Nb grown at 500 °C as the bottom electrode successfully. Adding a buffer layer or multiple oxidation steps improves the annealing stability of Josephson junctions. We also have attempted to use the Atomic Layer Deposition (ALD) method for the growth of Hf oxide as the junction barrier and got tunneling results.
ContributorsHuang, Mengchu, 1987- (Author) / Newman, Nathan (Thesis advisor) / Rowell, John M. (Committee member) / Singh, Rakesh K. (Committee member) / Chamberlin, Ralph (Committee member) / Wang, Robert (Committee member) / Arizona State University (Publisher)
Created2013
Description
ABSTRACT This thesis focuses on structural characterizations and optical properties of Si, Ge based semiconductor alloys. Two material systems are characterized: Si-based III-V/IV alloys, which represent a possible pathway to augment the optical performance of elemental silicon as a solar cell absorber layer, and Ge-based Ge1-ySny and Ge1-x-ySixSny systems which are applicable to long wavelength optoelectronics. Electron microscopy is the primary tool used to study structural properties. Electron Energy Loss spectroscopy (EELS), Ellipsometry, Photoluminescence and Raman Spectroscopy are combined to investigate electronic band structures and bonding properties. The experiments are closely coupled with structural and property modeling and theory. A series of III-V-IV alloys have been synthesized by the reaction of M(SiH3)3 (M = P, As) with Al atoms from a Knudsen cell. In the AlPSi3 system, bonding configurations and elemental distributions are characterized by scanning transmission electron microscopy (STEM)/EELS and correlated with bulk optical behavior. The incorporation of N was achieved by addition of N(SiH3)3 into the reaction mixture yielding [Al(As1-xNx)]ySi5-2yalloys. A critical point analysis of spectroscopic ellipsometry data reveals the existence of direct optical transitions at energies as low as 2.5 eV, well below the lowest direct absorption edge of Si at 3.3 eV. The compositional dependence of the lowest direct gap and indirect gap in Ge1-ySny alloys extracted from room temperature photoluminescence indicates a crossover concentration of yc =0.073, much lower than virtual crystal approximation but agrees well with large atomic supercells predictions. A series of Ge-rich Ge1-x-ySixSny samples with a fixed 3-4% Si content and progressively increasing Sn content in the 4-10% range are grown and characterized by electron microscopy and photoluminescence. The ternary represents an attractive alternative to Ge1-ySny for applications in IR optoelectronic technologies.
ContributorsJiang, Liying (Author) / Menéndez, Jose (Thesis advisor) / Kouvetakis, John (Thesis advisor) / Smith, David J. (Committee member) / Chizmeshya, Andrew V.G (Committee member) / Chamberlin, Ralph (Committee member) / Arizona State University (Publisher)
Created2014