Condensed Matter Physics Commons^™

Investigation Of The Chemical And Electronic Structure Of A 2h Phase Mos2 Single Crystal, Mary Blankenship

UNLV Theses, Dissertations, Professional Papers, and Capstones

Molybdenum disulfide has a wide range of applications in energy conversion devices, like thin-film solar cells, batteries, bio sensors, and more. Although the properties of MoS2 and other transition metal dichalcogenides (TMDC) have been widely studied, disagreements and discrepancies regarding its electronic structure remain.

In this thesis, a highly-oriented synthetic 2H phase MoS₂ single crystal is investigated using a toolchest of spectroscopic techniques to uncover its chemical and electronic properties. Lab-based x-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), inverse photoemission spectroscopy (IPES), and low energy electron diffraction (LEED) were performed at UNLV and combined with resonant inelastic soft …

The 'Quantal Newtonian' First Law: A Complementary Perspective To The Stationary-State Quantum Theory Of Electrons, Viraht Sahni

Publications and Research

A complementary perspective to the Göttingen-Copenhagen interpretation of stationary-state quantum theory of electrons in an electromagnetic field is described. The perspective, derived from Schrödinger-Pauli theory, is that of the individual electron via its equation of motion or ‘Quantal Newtonian’ First Law. The Law is in terms of ‘classical’ fields experienced by each electron: the sum of the external and internal fields vanishes. The external field is a sum of the electrostatic and Lorentz fields. The internal field is a sum of fields’ representative of Pauli and Coulomb correlations; kinetic effects; electron density; and internal magnetic component. The energy is obtained …

Data-Driven Approaches To Complex Materials: Applications To Amorphous Solids, Dil Kumar Limbu

Dissertations

While conventional approaches to materials modeling made significant contributions and advanced our understanding of materials properties in the past decades, these approaches often cannot be applied to disordered materials (e.g., glasses) for which accurate total-energy functionals or forces are either not available or it is infeasible to employ due to computational complexities associated with modeling disordered solids in the absence of translational symmetry. In this dissertation, a number of information-driven probabilistic methods were developed for the structural determination of a range of materials including disordered solids to transition metal clusters. The ground-state structures of transition-metal clusters of iron, nickel, and …

Symmetry And Interface Considerations For Interactions On Mos2, Prescott E. Evans

Department of Physics and Astronomy: Dissertations, Theses, and Student Research

The critical role of symmetry, in adsorbate-MoS₂ interactions, has been demonstrated through a variety of electronic structure, topology, and catalytic studies of MoS₂ and MoS₂ composites.A combination of density functional theory and experiment exhibiting diiodobenzene isomer dependent adsorption rates highlight frontier orbital symmetry as key to adsorption on MoS₂. It is clear that the geometry and symmetry of MoS₂ influences the creation and stability of surface defects, that in turn affect catalytic activity and a myriad of other applications. We have shown that surface reactions such the methanol to methoxy reaction can create defects …

Electronic And Optical Properties Of La-Doped Sr3Ir2O7 Epitaxial Thin Films, Maryam Souri, Jsaminka Terzic, J. M. Johnson, John G. Connell, John H. Gruenewald, J. Thompson, Joseph W. Brill, J. Hwang, Gang Cao, Sung S. Ambrose Seo

Physics and Astronomy Faculty Publications

We have investigated structural, transport, and optical properties of tensile strained (Sr_1−xLa_x)₃Ir₂O₇ (x = 0, 0.025, 0.05) epitaxial thin films. While high-T_c superconductivity is predicted theoretically in the system, we have observed that all of the samples remain insulating with finite optical gap energies and Mott variable-range hopping characteristics in transport. Cross-sectional scanning transmission electron microscopy indicates that structural defects such as stacking faults appear in this system. The insulating behavior of the La-doped Sr₃Ir₂O₇ thin films is presumably due to disorder-induced …

Semiconductor Color-Center Structure And Excitation Spectra: Equation-Of-Motion Coupled-Cluster Description Of Vacancy And Transition-Metal Defect Photoluminescence, Jesse J. Lutz, Xiaofeng F. Duan, Larry W. Burggraf

Faculty Publications

Valence excitation spectra are computed for deep-center silicon-vacancy defects in 3C, 4H, and 6H silicon carbide (SiC), and comparisons are made with literature photoluminescence measurements. Optimizations of nuclear geometries surrounding the defect centers are performed within a Gaussian basis-set framework using many-body perturbation theory or density functional theory (DFT) methods, with computational expenses minimized by a QM/MM technique called SIMOMM. Vertical excitation energies are subsequently obtained by applying excitation-energy, electron-attached, and ionized equation-of-motion coupled-cluster (EOMCC) methods, where appropriate, as well as time-dependent (TD) DFT, to small models including only a few atoms adjacent to the defect center. We consider the …

Electronic Structure And Direct Observation Of Ferrimagnetism In Multiferroic Hexagonal Ybfeo3, Shi Cao, Kishan Sinha, Xin Zhang, Xiaozhe Zhang, Xiao Wang, Yuewei Yin, Alpha T. N’Diaye, Jian Wang, David J. Keavney, Tula R. Paudel, Yaohua Liu, Xuemei Cheng, Evgeny Y. Tsymbal, Peter A. Dowben, Xiaoshan Xu

Evgeny Tsymbal Publications

The magnetic interactions between rare-earth and Fe ions in hexagonal rare-earth ferrites (h-RFeO₃), may amplify the weak ferromagnetic moment on Fe, making these materials more appealing as multiferroics. To elucidate the interaction strength between the rare-earth and Fe ions as well as the magnetic moment of the rare-earth ions, element-specific magnetic characterization is needed. Using x-ray magnetic circular dichroism, we have studied the ferrimagnetism in h-YbFeO₃ by measuring the magnetization of Fe and Yb separately. The results directly show antialignment of magnetization of Yb and Fe ions in h-YbFeO₃ at low temperature, …

Optical Signatures Of Spin-Orbit Exciton In Bandwidth-Controlled Sr2Iro4 Epitaxial Films Via High-Concentration Ca And Ba Doping, Maryam Souri, B. H. Kim, John H. Gruenewald, John G. Connell, J. Thompson, J. Nichols, Jsaminka Terzic, B. I. Min, Gang Cao, Joseph W. Brill, Sung S. Ambrose Seo

Physics and Astronomy Faculty Publications

We have investigated the electronic and optical properties of (Sr_1−xCa_x)₂IrO₄ (x = 0–0.375) and (Sr_1−yBa_y)₂IrO₄ (y = 0–0.375) epitaxial thin films, in which the bandwidth is systematically tuned via chemical substitutions of Sr ions by Ca and Ba. Transport measurements indicate that the thin-film series exhibits insulating behavior, similar to the J_eff = 1/2 spin-orbit Mott insulator Sr₂IrO₄. As the average A-site ionic radius increases from (Sr_1−xCa_x)₂IrO₄ to (Sr …

On The Structural Origin Of The Single-Ion Magnetic Anisotropy In Lufeo3, Shi Cao, Xiaozhe Zhang, Tula R. Paudel, Kishan Sinha, Xiao Wang, Xuanyuan Jiang, Wenbin Wang, Stuart Brutsche, Jian Wang, Philip J. Ryan, Jong-Woo Kim, Xuemei Cheng, Evgeny Y. Tsymbal, Peter A. Dowben, Xiaoshan Xu

Evgeny Tsymbal Publications

Electronic structures for the conduction bands of both hexagonal and orthorhombic LuFeO₃ thin films have been measured using x-ray absorption spectroscopy at oxygen K (O K) edge. Dramatic differences in both the spectra shape and the linear dichroism are observed. These differences in the spectra can be explained using the differences in crystal field splitting of the metal (Fe and Lu) electronic states and the differences in O 2p-Fe 3d and O 2p-Lu 5d hybridizations. While the oxidation states has not changed, the spectra are sensitive to the changes in the local environments of the Fe³⁺ and Lu …

Modeling The Atomic And Electronic Structure Of Metal-Metal, Metal-Semiconductor And Semiconductor-Oxide Interfaces, Ganesh Krishna Hegde

Open Access Dissertations

The continuous downward scaling of electronic devices has renewed attention on the importance of the role of material interfaces in the functioning of key components in electronic technology in recent times. It has also brought into focus the utility of

atomistic modeling in providing insights from a materials design perspective. In this thesis, a combination of Semi Empirical Tight-Binding (TB), first-principles Density

Functional Theory and Reactive Molecular Dynamics (MD) modeling is used to study aspects of the electronic and atomic structure of three such 'canonical' material interfaces - Metal-Metal, Metal-Semiconductor and Semiconductor oxide interfaces.

An important contribution of this thesis …

Mott Transition And Electronic Structure In Complex Oxide Heterostructures, Jian Liu

Graduate Theses and Dissertations

Strongly correlated electron systems, particularly transition metal oxides, have been a focus of condensed matter physics for more than two decades since the discovery of high-temperature superconducting cuprates. Diverse competing phases emerge, spanning from exotic magnetism to unconventional superconductivity, in proximity to the localized-itinerant transition of Mott insulators. While studies were concentrated on bulk crystals, the recent rapid advance in synthesis has enabled fabrication of high-quality oxide heterostructures, offering a new route to create novel artificial quantum materials.

This dissertation details the investigation on ultrathin films and heterostructures of 3d⁷(t_2g⁶e_g¹) systems with …

Density Functional Theory Study On The Electronic Structure Of N- And P-Type Doped Srtio3 At Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Cheettu Ammal, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, Andreas Heyden

Faculty Publications

The electronic conductivity and thermodynamic stability of mixed n-type and p-type doped SrTiO3 have been investigated at anodic solid oxide fuel cell (SOFC) conditions using density functional theory (DFT) calculations. In particular, constrained ab initio thermodynamic calculations have been performed to evaluate the phase stability and reducibility of various Nb- and Ga-doped SrTiO3 at synthesized and anodic SOFC conditions. The density of states (DOS) of these materials was analyzed to study the effects of n- and p-doping on the electronic conductivity. In agreement with experimental observations, we find that the transformation from 20% Nb-doped Sr-deficient SrTiO3 to a non-Sr-deficient phase …