What Happens When Transition Metal Trichalcogenides Are Interfaced With Gold?,
2022
University of Nebraska–Lincoln
What Happens When Transition Metal Trichalcogenides Are Interfaced With Gold?, Archit Dhingra, Dmitri E. Nikonov, Alexey Lipatov, Alexander Sinitskii, Peter Dowben
Peter Dowben Publications
Transition metal trichalcogenides (TMTs) are two-dimensional (2D) systems with quasi-one-dimensional (quasi-1D) chains. These 2D materials are less susceptible to undesirable edge defects, which enhances their promise for low-dimensional optical and electronic device applications. However, so far, the performance of 2D devices based on TMTs has been hampered by contact-related issues. Therefore, in this review, a diligent effort has been made to both elucidate and summarize the interfacial interactions between gold and various TMTs, namely, In4Se3, TiS3, ZrS3, HfS3, and HfSe3. X-ray photoemission spectroscopy data, supported by the results …
Computational And Experimental Studies Of Adsorption And Reactions On Molybdenum Nitride And Silica Covered Ruthenium Surfaces,
2022
University of Central Florida
Computational And Experimental Studies Of Adsorption And Reactions On Molybdenum Nitride And Silica Covered Ruthenium Surfaces, Muhammad Sajid
Electronic Theses and Dissertations, 2020-2023
Fundamental studies of material surfaces are of continued interest to the development and improvement of many modern technologies, e.g. catalysis, energy efficient electronics, and high-capacity batteries etc. This dissertation targets two distinct sets of molecule-surface interactions relevant to the continued development of structure-property correlations using tools from Density Functional Theory with added verification from ultrahigh vacuum surface-science experiments. These include Haber-Bosch interactions at molybdenum-nitride surfaces and separation-dependent interactions between simple aromatics and Ru(0001) used to model a metal contact of Organic Electronic Devices (OEDs). In the first study, we focus on computational modelling of nitrogen fixation reactions on Mo- and …
Design Of A High-Power Terahertz Emitter Array Using A High-Temperature Superconductor,
2022
University of Central Florida
Design Of A High-Power Terahertz Emitter Array Using A High-Temperature Superconductor, Ruqayyah Shouk
Electronic Theses and Dissertations, 2020-2023
By applying a dc voltage V across the stack of intrinsic Josephson junctions naturally present in the high-temperature superconductor consisting of two parts bismuth, two parts strontium, one part calcium, two parts copper, and a bit more than eight parts oxygen, several groups have been able to obtain coherent THz emission at output powers in the µW range. In order to enhance the output power well into the mW range suitable for many applications, we have studied a compact design of a stand-alone mesa array with gold layers on the top and bottom of the superconductor. In this design, an …
A Modulated Structure Derived From The Xa-Type
Mn2Rusn Heusler Compound,
2022
University of Nebraska-Lincoln
A Modulated Structure Derived From The Xa-Type Mn2Rusn Heusler Compound, Xingzhong Li, Wen-Yong Zhang, Ralph Skomski, David J. Sellmyer
Nebraska Center for Materials and Nanoscience: Faculty Publications
A modulated structure derived from the inverse Heusler phase (the XA-type and the disordered variant L21B-type) has been observed in rapidly quenched Mn2RuSn ribbons. The powder X-ray diffraction pattern of the quenched ribbons can be indexed as an L21B-type structure. Electron diffraction patterns of the new structure mostly resemble those of the XA-type (and the disordered variant L21B-type) structure and additional reflections with denser spacing indicate a long periodicity. Orthogonal domains of the modulated structure were revealed by a selected-area electron diffraction pattern and the corresponding dark-field transmission electron microscopy images. The structure was …
Localization Effects And Anomalous Hall Conductivity In A Disordered 3d Ferromagnet,
2022
University of Northern Iowa
Localization Effects And Anomalous Hall Conductivity In A Disordered 3d Ferromagnet, Paul M. Shand, Y. Moua, G. Baker, Shah R. Valloppilly, Pavel V. Lukashev, Parashu Kharel
Nebraska Center for Materials and Nanoscience: Faculty Publications
We have prepared the Heusler alloy CoFeV0.5Mn0.5Si in bulk form via arc melting. CoFeV0.5Mn0.5Si is ferromagnetic with a Curie temperature of 657 K. The longitudinal resistivity exhibits a minimum at 150 K, which is attributable to competition between quantum interference corrections at low temperatures and inelastic scattering at higher temperatures. The magnetoresistance (MR) is positive and nearly linear at low temperatures and becomes negative at temperatures close to room temperature. The positive MR in the quantum correction regime is evidence of the presence of the enhanced electron interaction as a contributor to …
Physics And Applications Of Space-Time Wave Packets,
2022
University of Central Florida
Physics And Applications Of Space-Time Wave Packets, Murat Yessenov
Electronic Theses and Dissertations, 2020-2023
Space-time wave packets (STWP) constitute a broad class of pulsed optical fields that are rigidly transported in linear media without diffraction or dispersion, and are therefore propagation-invariant in absence of optical nonlinearities or waveguiding structures. Such wave packets exhibit unique characteristics, such as controllable group velocities in free space and exotic refractive phenomena. At the root of these behaviors is a fundamental feature underpinning STWP: their spectra are not separable with respect to the spatial and temporal degrees of freedom. Indeed, the spatio-temporal structure is endowed with angular dispersion, in which each spatial frequency is associated with a single prescribed …
Control Of Coherence In Attosecond Atomic Ionization,
2022
University of Central Florida
Control Of Coherence In Attosecond Atomic Ionization, Saad Mehmood
Electronic Theses and Dissertations, 2020-2023
The motion of electrons in atoms, molecules, and in condensed matter unfolds on a time scale from the attosecond (1 as = 10-18 s) to several femtoseconds (1 fs= 10-15 s). The advent of attosecond light pulses has opened the way to the time-resolved study of electronic motion and of ionization processes using pump-probe spectroscopy. In this thesis, we examine three aspects of the ionization dynamics in poly-electronic atoms: i) the coherence of the emerging charged fragments, ii) two-photon ionization pathways, and iii) the reconstruction of photoionization amplitudes from experimental observable. We focus on the role of autoionizing states and …
Apparatus Improvement And Characterisation For Experiments On Ultra-Cold Plasmas.,
2022
Colby College
Apparatus Improvement And Characterisation For Experiments On Ultra-Cold Plasmas., Jakub Bystrický
Honors Theses
Apparatus for creating ultra-cold neutral plasmas (UNPs) was improved and data on plasma expansion was collected. We increase the trapping efficiency of a quadrupole magneto-optical trap (MOT) by installing a tapered amplifier to increase the power of the cooling laser used to trap atoms. We achieve an improvement in density of trapped atoms from 1 x 1010 cm-3 to 2.5 - 4.5 x 1010 cm-3. In addition, to improve precision and decrease systematic error, the magnetic field induced by inductive current in the MOT's anti-helmholtz coils was suppressed. This was achieved by installing a KEPCO …
Aspects On The Quantum Dynamics Of A System Coupled To A Bosonic Environment,
2022
Dartmouth College
Aspects On The Quantum Dynamics Of A System Coupled To A Bosonic Environment, Qidong Xu
Dartmouth College Ph.D Dissertations
In this work we study various aspects of the quantum dynamics for a system coupled to a Bosonic environment, which is described by a collection of quantum harmonic oscillators or a quantum field. We first consider two quantum mechanical oscillator system-bath models obtained by dimensionally truncating linearized gravity coupled to a massive scalar field and scalar QED, and we show that they separately map onto the phase damped oscillator model and the oscillator system subject to two-photon damping. The phase damped oscillator model also corresponds to the optomechanical system with an acoustic field environment, and we study the acoustic environment …
Applications Of A Combined Approach Of Kinetic Monte Carlo Simulations And Machine Learning To Model Atomic Layer Deposition (Ald) Of Metal Oxides,
2022
Missouri State University
Applications Of A Combined Approach Of Kinetic Monte Carlo Simulations And Machine Learning To Model Atomic Layer Deposition (Ald) Of Metal Oxides, Emily Justus
Graduate Theses/Dissertations
Metal-oxides such as ZnO or Al2O3 synthesized through Atomic Layer Deposition (ALD) have been of great research interest as the candidate materials for ultra-thin tunnel barriers. In this study, I have applied a 3D on-lattice Kinetic Monte Carlo (kMC) code developed by Timo Weckman’s group to simulate the growth mechanisms of the tunnel barrier layer and to evaluate the role of various experimentally relevant factors in the ALD processes. I have systematically studied the effect of parameters such as the chamber pressure temperature, pulse, and purge times. The database generated from the kMC simulations was subsequently used …
Review Of Current Reactive Force Field Potentials For Use In Simulating The Atomic Layer Deposition Of Alumina On Aluminum,
2022
Missouri State University
Review Of Current Reactive Force Field Potentials For Use In Simulating The Atomic Layer Deposition Of Alumina On Aluminum, Devon T. Romine
Graduate Theses/Dissertations
Alumina has recently garnered quite a bit of attention for use as a tunnel barrier in Josephson tunnel junctions. The quality of the metal oxide layer in the Josephson tunnel junction is a key factor in its effectiveness. To optimize the deposition method of alumina, we need a deep understanding of the large-scale surface interactions that cannot be reached using ab initio molecular dynamics. In this study, I have compared two existing reactive force field (ReaxFF) parameters to determine their abilities to model the atomic layer deposition (ALD) of alumina on an aluminum surface. ReaxFF molecular dynamics was chosen because …
Nonlinear Light - Matter Interactions Of Ultrafast High Intensity Laser Pulses,
2022
CUNY City College
Nonlinear Light - Matter Interactions Of Ultrafast High Intensity Laser Pulses, Henry Meyer
Dissertations and Theses
This thesis focuses on the key nonlinear optical effects that arise from the interactions of intense ultrafast laser pulses with various states of matter. These interactions involve electronic and molecular states and yield new information on the underlying fundamental processes that govern the molecular world. Modern day lasers offer ultrashort pulses, high intensities, and complex polarizations and wavefronts. These extreme conditions have profound effect on the optical properties and behaviors of electronic and molecular states within a material. The changes in these mechanisms effect generation of nonlinear optics, such supercontinuum (SC), stimulated Raman (SRS), self-focusing and filamentation, conical emission (CE), …
Using Powder Diffraction To Give Insight Into Structures Of Ir2(Diisocyanomenthane)4x2 [Dimen] (X = Cl; Pf6; Bph4),
2022
Claremont Colleges
Using Powder Diffraction To Give Insight Into Structures Of Ir2(Diisocyanomenthane)4x2 [Dimen] (X = Cl; Pf6; Bph4), Mairead Brownell
Scripps Senior Theses
Ir2(dimen)42+ (dimen = 1,8-diisocyanomenthane) has been studied extensively as model compound to better understand catalysis of photochemical reactions. Although Ir2(dimen)42+ has been used primarily to observe the photophysical changes of metal-metal transitions, it gives great insight into the transitions that allow other d8-d8 metal complexes to undergo photochemical processes and generate hydrogen gas. The large visible range by which Ir2(dimen)42+ (1) can be electronically excited in solution is indicative of its two solution phase ground states, which interestingly have been hypothesized to resemble two unique packing structures observed in the powder state. In this study, the powder diffraction patterns of …
Perspectives On Determinism In Quantum Mechanics: Born, Bohm, And The 'Quantal Newtonian' Laws,
2022
CUNY Brooklyn College
Perspectives On Determinism In Quantum Mechanics: Born, Bohm, And The 'Quantal Newtonian' Laws, Viraht Sahni
Publications and Research
Quantum mechanics has a deterministic Schrödinger equation for the wave function. The Göttingen-Copenhagen statistical interpretation is based on the Born Rule that interprets the wave function as a ‘probability amplitude’. A precept of this interpretation is the lack of determinism in quantum mechanics. The Bohm interpretation is that the wave function is a source of a field experienced by the electrons, thereby attributing determinism to quantum theory. In this paper we present a new perspective on such determinism. The ideas are based on the equations of motion or ‘Quantal Newtonian’ Laws obeyed by each electron. These Laws, derived from the …
Theoretical Investigation On Optical Properties Of 2d Materials And Mechanical Properties Of Polymer Composites At Molecular Level,
2022
Michigan Technological University
Theoretical Investigation On Optical Properties Of 2d Materials And Mechanical Properties Of Polymer Composites At Molecular Level, Geeta Sachdeva
Dissertations, Master's Theses and Master's Reports
The field of two-dimensional (2D) layered materials provides a new platform for studying diverse physical phenomena that are scientifically interesting and relevant for technological applications. Theoretical predictions from atomically resolved computational simulations of 2D materials play a pivotal role in designing and advancing these developments. The focus of this thesis is 2D materials especially graphene and BN studied using density functional theory (DFT) and molecular dynamics (MD) simulations. In the first half of the thesis, the electronic structure and optical properties are discussed for graphene, antimonene, and borophene. It is found that the absorbance in (atomically flat) multilayer antimonene (group …
A Local Mode Study Of Ring Puckering Effects In The Infrared Spectra Of Cyclopentane,
2022
University of Wisconsin-Madison
A Local Mode Study Of Ring Puckering Effects In The Infrared Spectra Of Cyclopentane, Edwin L. Sibert Iii, Peter F. Bernath
Chemistry & Biochemistry Faculty Publications
We report and interpret recently recorded high-resolution infrared spectra for the fundamentals of the CH2 scissors and CH stretches of gas phase cyclopentane at −26.1 and −50 ○C, respectively. We extend previous theoretical studies of this molecule, which is known to undergo barrierless pseudorotation due to ring puckering, by constructing local mode Hamiltonians of the stretching and scissor vibrations for which the frequencies, couplings, and linear dipoles are calculated as functions of the pseudorotation angle using B3LYP/6-311++(d,p) and MP2/cc-pVTZ levels of theory. Symmetrization (D5h) of the vibrational basis sets leads to simple vibration/pseudorotation Hamiltonians whose solutions …
The Calculated Photon: Visualization Of A Quantum Field,
2022
Bucknell University
The Calculated Photon: Visualization Of A Quantum Field, Martin K. Ligare, Ryan Oliveri
Faculty Journal Articles
We calculate spatial localization and phase properties of spontaneously emitted photons. Our model is simple yet fully quantized: the emitting atom is a two-level atom located in a one-dimensional multimode optical cavity. Although the photon state vector does not have a position-space representation, the expectation value of the square of the electric field operator (intensity) is spatially localized and this pattern shifts at the speed of light. The emitted photon exhibits classical-like phase properties in the intensity expectation value when it ‘‘interferes with itself’’ after reflection. The phase properties of the emitted radiation are also evident at times sufficiently long …
The Hitran2020 Molecular Spectroscopic Database,
2022
Old Dominion University
The Hitran2020 Molecular Spectroscopic Database, I. E. Gordon, L. S. Rothman, R. J. Hargreaves, R. Hashemi, E. V. Karlovets, F. M. Skinner, E. K. Conway, C. Hill, R. V. Kochanov, Y. Tan, P. Wcisło, A.A. Finenko, K. Nelson, P. F. Bernath, M. Birk, V. Boudon, A. Campargue, K. V. Chance, A. Coustenis, B. J. Drouin, J.-M. Flaud, R. R. Gamache, J. T. Hodges, D. Jacquemart, E. J. Mlawer, A. V. Nikitin, V.I. Perevalov, M. Rotger, J. Tennyson, G. C. Toon, H. Tran, V. G. Tyuterev, E. M. Adkins, A. Baker, A. Barbe, E. Canè, A. G. Császár, A. Dudaryonok, O. Egorov, A. J. Fleisher, H. Fleurbaey, A. Foltynowicz, T. Furtenbacher, J. J. Harrison, J.M. Hartmann, V.- M. Horneman, X. Huang, T. Karman, J. Karns, S. Kassi, I. Kleiner, V. Kofman, F. Kwabia-Tchana, N.N. Lavrentieva, T. J. Lee, D. A. Long, A. A. Lukashevskaya, O. M. Lyulin, V. Yu Makhnev, W. Matt, S. T. Massie, M. Melosso, S. N. Mikhailenko, D. Mondelain, H.S.P. Müller, O. V. Naumenko, A. Perrin, O. L. Polyansky, E. Raddaoui, P. L. Raston, Z. D. Reed, M. Rey, C. Richard, R. Tóbiás, I. Sadiek, D. W. Schwenke, E. Starikova, K. Sung, F. Tamassia, S. A. Tashkun, J. Vander Auwera, I.A. Vasilenko, A.A. Vigasin, G.L. Villanueva, B. Vispoel, G. Wagner, A. Yachmenev, S. N. Yurchenko
Chemistry & Biochemistry Faculty Publications
The HITRAN database is a compilation of molecular spectroscopic parameters. It was established in the early 1970s and is used by various computer codes to predict and simulate the transmission and emission of light in gaseous media (with an emphasis on terrestrial and planetary atmospheres). The HITRAN compilation is composed of five major components: the line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, experimental infrared absorption cross-sections (for molecules where it is not yet feasible for representation in a line-by-line form), collision-induced absorption data, aerosol indices of refraction, and general tables (including partition sums) that apply globally to the data. …
Charge Transfer Mediated Triplet Excited State Formation In Donor-Acceptor-Donor Bodipy: Application For Recording Of Holographic Structures In Photopolymerizable Glass,
2022
Technological University Dublin
Charge Transfer Mediated Triplet Excited State Formation In Donor-Acceptor-Donor Bodipy: Application For Recording Of Holographic Structures In Photopolymerizable Glass, Tatsiana Mikulchyk, Safakath Karuthedath, Catherine S.P. De Castro, Andrey A. Buglak, Aimee Sheehan, Aaron Wieder, FréDéRic Laquai, Izabela Naydenova, Mikhail Filatov
Articles
Donor–acceptor–donor BODIPY triads bearing anthracene or pyrene as electron donating subunits were prepared through a stepwise synthesis. Photoinduced electron transfer and formation of long-lived triplet excited states via spin–orbit charge transfer intersystem crossing (SOCT-ISC) was studied by steady-state and ultrafast pump-probe spectroscopy and further supported by DFT computations. New BODIPYs were found to form triplet states and sensitize singlet oxygen in both polar and non-polar solvents which is unusual for photosensitizers operating via SOCT-ISC. BODIPY-anthracene triad (ABA) was used as a photosensitizer component in a photopolymerizable glass that was prepared by a four-step sol–gel process. ABA in combination with N …
Giant Acoustically-Induced Synthetic Hall Voltages In Graphene,
2022
Universität Hamburg
Giant Acoustically-Induced Synthetic Hall Voltages In Graphene, Pai Zhao, Chithra H. Sharma, Renrong Liang, Christian Glasenapp, Lev Mourokh, Vadim M. Kovalev, Patrick Huber, Marta Prada, Lars Tiemann, Robert H. Blick
Publications and Research
Any departure from graphene’s flatness leads to the emergence of artificial gauge fields that act on the motion of the Dirac fermions through an associated pseudomagnetic field. Here, we demonstrate the tunability of strong gauge fields in nonlocal experiments using a large planar graphene sheet that conforms to the deformation of a piezoelectric layer by a surface acoustic wave. The acoustic wave induces a longitudinal and a giant synthetic Hall voltage in the absence of external magnetic fields. The superposition of a synthetic Hall potential and a conventional Hall voltage can annihilate the sample’s transverse potential at large external magnetic …
