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UND physics students and faculty gave five presentations at the 2017 March Meeting of the American Physical Society, New Orleans, Louisiana.
K35.00014 : Iridium silicide nanowires on Si(110) surface
Nuri Oncel, Rasika Mohottige, Soumya Banerjee, Karren More, Deniz Cakir
Abstract: As continuous miniaturization challenges lithography techniques in electronics, self-assembly based processes become more attractive. One particularly important self-assembled component is metal-silicide nanowires. These type of nanowires can function as low-resistance interconnects, as fins in FinFET devices and as plasmonic interconnects in optoelectronics applications. We studied physical and electronic properties of Iridium (Ir) silicide nanowires grown on the Si (silicon) (110) surface with the help of various experimental and theoretical techniques such as Scanning Tunneling Microscopy and Spectroscopy, High Resolution Transmission Electron Microscopy (HR-TEM), X-ray Photoelectron Spectroscopy and ab-initio Density Functional Theory. The nanowires grow along the  direction with an average length of about 100 nm. They have a band gap of \textasciitilde 0.5 eV.~ Analysis of the HR-TEM images showed that Ir-silicide nanowires are made out of IrSi2~lattice and they exhibit endotaxial growth. ~ Reference: ~ 1-Iridium-silicide nanowires on Si(110) surface, R. N. Mohattige, N. Oncel, Surf. Sci. 641, 237, 2015
K36.00003 : Microwave transmission measurements through a magnetic photonic crystal
Mohamed Zein Radwan, Graeme Dewar
Abstract: We have measured the 12 -- 18 GHz microwave transmission through, and the reflection from, a nickel zinc ferrite penetrated by a wire lattice. The metamaterial efficiently transmitted microwaves under conditions for which the index of refraction was negative. The wires, 0.29 mm in diameter, were threaded through Teflon tubes and centered in holes 1.7 mm in diameter drilled through the ferrite. The holes formed a square array with a lattice constant of 3.0 mm. A ferrite sample containing the wire array filled a length of 3.0 cm inside standard WR-62 waveguide and a static magnetic field between 0.042 and 13.0 kOe was applied parallel to the wires. We measured the transmission relative to an open waveguide and the reflection relative to a reflective metal plate across the waveguide face. We observed transmission modes at combinations of magnetic field and microwave frequency for which both the permeability of the ferrite and permittivity of the wire array were negative.
L38.00013 : Mo2C as a high capacity anode material: a first-principles study
Deniz Cakir, Cem Sevik, Oguz Gulseren, Francois Peeters
Abstract: The adsorption and diffusion of Li, Na, K and Ca atoms on a Mo2C monolayer are investigated by using first principles methods. We found that the considered metal atoms are strongly bound to the Mo2C monolayer. However, the adsorption energies of these alkali and earth alkali elements decreases as coverage increases due to the enhanced repulsion between the metal ions. We predict a significant charge transfer from the ad-atoms to the Mo2C monolayer, which indicates clearly the cationic state of the metal atoms. The metallic character of both pristine and doped Mo2C ensures a good electronic conduction. Low migration energy barriers are predicted as small as 43 meV for Li, 19 meV for Na and 15 meV for K, which result in the very fast diffusion of these atoms on Mo2C. For Mo2C, we found a store capacity larger than 400 mAh/g by the inclusion of multilayer adsorption. Mo2C expands slightly upon deposition of Li and Na even at high concentrations, which ensures a good cyclic stability of the atomic layer. The calculated average voltage of 0.68 V for Li and 0.30 V for Na ions makes Mo2C attractive for low charging voltage applications. D. Cak\i r, C. Sevik, O. Gulseren and F. M. Peeters, J. Mater. Chem. A 4, 6029 (2016).
M1.00334 : A simple model for electronic properties of surface adsorbed molecules.
Rajesh Dhakal, William Schwalm
Abstract: We adapt a minimal approximation to one electron quantum theory of molecules referred to as Fast Accurate-Kinetic Energy method by F. Harris et al. to a Green function formalism. This in principle handles large complex molecular structures with less computational effort to compute electronic properties of adsorbed molecules. Kinetic energy integrals are calculated accurately but multi-electron potential energy integrals are approximated. The neighboring atom interactions are included also. The calculations are iterated to achieve a rough charge self-consistency. The method is expected to obtain qualitative suggestions of spectral features that can appear in experiments, thus relating such features conceptually to the physics of adsorbate systems. In the work presented, we study properties of graphene with adsorbate systems including isolated hydrogen atoms and vacancies in graphene lattice.
V32.00003 : Peculiar Piezoelectricity in Two-Dimensional Materials
Cem Sevik, Deniz Cakir, Oguz Gulseren, Francois M. Peeters
Abstract: Recently, two dimensional materials with noncentrosymmetric structure have received significant interest due to their potential usage in piezoelectric applications. It has been reported by first principles calculations that relaxed-ion piezoelectric strain (d11) and stress (e11) coefficients of some transition metal dichalcogenide (TMDC) monolayers are comparable or even better than that of conventional bulk piezoelectric materials. Furthermore, e11coefficient of MoS2 has been measured as 2.9⋅10−10 C/m, which agrees well with the theoretical calculations. In order to deeply investigate this potential, we have performed first-principles calculations and systematically investigated the piezoelectric properties of various single layer structures: TMDCs, transition metal oxides, and hexagonal group II-VI compounds. The results clearly show that not only the Mo- and W-based TMDCs but also the other materials with Cr, Ti, Zr and Sn exhibit highly promising piezoelectric properties. Moreover, d11coefficient of some II-VI compounds have been predicted as quite larger than that of TMDCs and the bulk materials, α-quartz,w-GaN, and w-AlN which are widely used in applications.