Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Band Structure”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,747 records · Page 97

Site-specific intermolecular valence-band dispersion in α-phase crystalline films of cobalt phthalocyanine studied by angle-resolved photoemission spectroscopy

The valence band structure of α-phase crystalline films of cobalt phthalocyanine (CoPc) grown on Au(111) is investigated by using angle-resolved photoemission spectroscopy (ARPES) with synchrotron radiation. The photo-induced change in the ARPES peaks is noticed in shape and energy of the highest occupied molecular orbital (HOMO, C 2p) and HOMO-1 (Co 3d) of CoPc, and is misleading the interpretation of the electronic properties of CoPc films. From the damage-free normal-emission ARPES measurement, the clear valence-band dispersion has been first observed, showing that orbital-specific behaviors are attributable to the interplay of the intermolecular π-π and π-d interactions. The HOMO band dispersion of 0.1 eV gives the lower limit of the hole mobility for α-CoPc of 28.9 cm{sup 2} V{sup −1} s{sup −1} at 15 K. The non-dispersive character of the split HOMO-1 bands indicates that the localization of the spin state is a possible origin of the antiferromagnetism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Photovoltaic response in pristine WSe{sub 2} layers modulated by metal-induced surface-charge-transfer doping

We obtained photovoltaic response in pristine multilayer WSe{sub 2} by sandwiching WSe{sub 2} between top and bottom metals. In this structure, the work-function difference between the top metal and WSe{sub 2} plays a critical role in generating built-in potentials and photovoltaic responses. Our devices with Zn as top metal exhibit photo-conversion efficiencies up to 6.7% under 532 nm illumination and external quantum efficiencies in the range of 40%–83% for visible light. This work provides a method for generating photovoltaic responses in layered semiconductors without detrimental doping or exquisite heterostructures, and also advances the physics for modulating the band structures of such emerging semiconductors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Photoemission and dynamical mean field theory study of electronic correlations in a t 2 g 5 metal SrRhO 3 thin film

Perovskite rhodates are characterized by intermediate strengths of both electronic correlation as well as spin-orbit coupling (SOC) and usually behave as moderately correlated metals. A recent publication on epitaxial SrRhO 3 thin films reported a bad-metallic behavior and suggested the occurrence of antiferromagnetism below 100 K. In this work, we have further studied this SrRhO 3 thin film by hard x-ray photoemission spectroscopy and found a very small density of states (DOS) at the Fermi level $(E_F)$, which is consistent with the previously reported bad-metallic behavior. However, the absence of DOS persists up to room temperature, which contradicts the explanation of antiferromagnetic transition at ~100 K. We also employed electronic structure calculations within the framework of density functional theory and dynamical mean-field theory. In contrast to the photoemission results, our calculations indicate metallic behaviors of both bulk SrRhO 3 and the SrRhO 3 thin film, and a stronger correlation effect was observed in the thin film than that in the bulk. The calculated uniform magnetic susceptibility is substantially larger in the thin film than that in the bulk. We also investigated the role of SOC and found only a moderate modulation of the band structure. Hence SOC is not expected to significantly affect the electronic correlation in SrRhO 3 . Extrinsic effects of finite-thickness effects beyond our calculations and localization effects may play important roles to induce the negligible spectral weight at $(E_F)$.

36 MATERIALS SCIENCE↗

Detection of Hole Pockets in the Candidate Type-II Weyl Semimetal MoTe 2 from Shubnikov-de Haas Quantum Oscillations

We report the bulk electronic structure of T d -MoTe 2 features large hole Fermi pockets at the Brillouin zone center (Γ) and two electron Fermi surfaces along the Γ-X direction. However, the large hole pockets, whose existence has important implications for the Weyl physics of T d -MoTe 2 , has never been conclusively detected in quantum oscillations. This raises doubt about the realizability of Majorana states in T d -MoTe 2 , because these exotic states rely on the existence of Weyl points, which originated from the same band structure predicted by density functional theory (DFT). Here, we report an unambiguous detection of these elusive hole pockets via Shubnikov–de Haas (SdH) quantum oscillations. At ambient pressure, the quantum oscillation frequencies for these pockets are 988 and 1513 T, when the magnetic field is applied along the c axis. The quasiparticle effective masses m* associated with these frequencies are 1.50 and 2.77 m e , respectively, indicating the importance of Coulomb interactions in this system. We further measure the SdH oscillations under pressure. At 13 kbar, we detected a peak at 1798 T with m* = 2.86 m e . Relative to the oscillation data at a lower pressure, the amplitude of this peak experienced an enhancement, which can be attributed to the reduced curvature of the hole pockets under pressure. Combining our experimental data with DFT +U calculations, where U is the Hubbard parameter, our results shed light on why these important hole pockets have not been detected until now.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

An ab-initio Investigation: The Physical Properties of ScIr{sub 2} Superconductor

Using ab initio technique the physical properties of ScIr{sub 2} superconductor have been investigated with T{sub c} 1.03 K with a MgCu{sub 2}-type structure. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles density functional theory (DFT) implemented within the CASTEP code. The calculated structural parameters confirm a good agreement with the experimental and other theoretical results. Using the Voigt-Reuss-Hill (VRH) averaging scheme the most important elastic properties including the bulk modulus B, shear modulus G, Young’s modulus E and Poisson’s ratio ν of ScIr{sub 2} are determined. At ambient condition, the values of Cauchy pressure and Pugh’s ratio exhibit ductile nature of ScIr{sub 2}. The electronic and optical properties of ScIr{sub 2} were investigated for the first time. The electronic band structure reveals metallic conductivity and the major contribution comes from Ir-5d states. In the ultraviolet region the reflectivity is high up to 50 eV as evident from the reflectivity spectrum.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The Effect of Rolling As-Cast and Homogenized U-10Mo Samples on the Microstructure Development and Recovery Curves

Over the past several years Pacific Northwest National Laboratory (PNNL) has been actively involved in supporting the U.S. Department of Energy National Nuclear Security Administration Office of Material Management and Minimization (formerly Global Threat Reduction Initiative). The U.S. High- Power Research Reactor (USHPRR) project is developing alternatives to existing highly enriched uranium alloy fuel to reduce the proliferation threat. One option for a high-density metal fuel is uranium alloyed with 10 wt% molybdenum (U-10Mo). Forming the U-10Mo fuel plates/foils via rolling is an effective technique and is actively being pursued as part of the baseline manufacturing process. The processing of these fuel plates requires systematic investigation/understanding of the pre- and post-rolling microstructure, end-state mechanical properties, residual stresses, and defects, their effect on the mill during processing, and eventually, their in-reactor performance. In the work documented herein, studies were conducted to determine the effect of cold and hot rolling the as-cast and homogenized U-10Mo on its microstructure and hardness. The samples were homogenized at 900°C for 48 h, then later annealed for several durations and temperatures to investigate the effect on the material’s microstructure and hardness. The rolling of the as-cast plate, both hot and cold, was observed to form a molybdenum-rich and -lean banded structure. The cold rolling was ineffective, and in some cases exacerbated the as-cast defects. The grains elongated along the rolling direction and formed a pancake shape, while the carbides fractured perpendicularly to the rolling direction and left porosity between fractured particles of UC. The subsequent annealing of these samples at sub-eutectoid temperatures led to rapid precipitation of the ' lamellar phase, mainly in the molybdenum-lean regions. Annealing the samples above the eutectoid temperature did not refine the grain size or the banded microstructure. However, annealing the samples led to quick recovery in hardness as evidenced by a drop in Vickers hardness of 20%. Hot rolling was performed at 650 and 800°C. The hot-rolling mill loads (load separation force) were approximately 40 to 50% less than the cold-rolling for the same reduction and thickness. It was observed that hot rolling the samples with 50% or more reduction in thickness were responsible for dynamic recrystallization in the hot-rolled samples and led to grain refinement. Unlike the cold-rolled samples, the hot-rolled samples did not fracture the carbides and appeared to heal the casting defects. The recovery phenomenon was similar to the cold-rolled samples above the eutectoid temperatures, but owing to the refined grain size, the precipitation of the lamellar phase was far more rapid in these samples and the hardness increased more rapidly than in the cold rolled sample when heated below the eutectoid temperature. The data generated from these rolling efforts has been used to make the process modeling efforts more robust and applicable to all USHPRR partner rolling mills. The flow stress for cold rolling the samples was determined to be between 170-190 ksi, with frictional forces between 0.2 and 0.4 for the PNNL mill. The measured roll separation forces and those simulated using finite element methods for hot and cold rolling for the PNNL rolling mill were in good agreement.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Rare-earth transition-metal gallium chalcogenides RE{sub 3}MGaCh{sub 7} (M=Fe, Co, Ni; Ch=S, Se)

Six series of quaternary rare-earth transition-metal chalcogenides RE{sub 3}MGaCh{sub 7} (M=Fe, Co, Ni; Ch=S, Se), comprising 33 compounds in total, have been prepared by reactions of the elements at 1050 °C (for the sulphides) or 900 °C (for the selenides). They adopt noncentrosymmetric hexagonal structures (ordered Ce{sub 3}Al{sub 1.67}S{sub 7}-type, space group P6{sub 3}, Z=2) with cell parameters in the ranges of a=9.5–10.2 Å and c=6.0–6.1 Å for the sulphides and a=10.0–10.5 Å and c=6.3–6.4 Å for the selenides as refined from powder X-ray diffraction data. Single-crystal structures were determined for five members of the sulphide series RE{sub 3}FeGaS{sub 7} (RE=La, Pr, Tb) and RE{sub 3}CoGaS{sub 7} (RE=La, Tb). The highly anisotropic crystal structures consist of one-dimensional chains of M-centred face-sharing octahedra and stacks of Ga-centred tetrahedra all pointing in the same direction. Magnetic measurements on the sulphides reveal paramagnetic behaviour in some cases and long-range antiferromagnetic behaviour with low Néel temperatures (15 K or lower) in others. Ga L-edge XANES spectra support the presence of highly cationic Ga tetrahedral centres with a tendency towards more covalent Ga–Ch character on proceeding from the sulphides to the selenides. Band structure calculations on La{sub 3}FeGaS{sub 7} indicate that the electronic structure is dominated by Fe 3d-based states near the Fermi level. - Graphical abstract: The series of chalcogenides RE{sub 3}MGaS{sub 7}, which form for a wide range of rare-earth and transition metals (M=Fe, Co, Ni), adopt highly anisotropic structures containing chains of M-centred octahedra and stacks of Ga-centred tetrahedra. Display Omitted - Highlights: • Six series (comprising 33 compounds) of chalcogenides RE{sub 3}MGaCh{sub 7} were prepared. • They adopt noncentrosymmetric hexagonal structures with high anisotropy. • Most compounds are paramagnetic; some show antiferromagnetic ordering. • Ga L-edge XANES confirms presence of cationic Ga species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Correlating the three-dimensional atomic defects and electronic properties of two-dimensional transition metal dichalcogenides

The electronic, optical and chemical properties of two-dimensional transition metal dichalcogenides strongly depend on their three-dimensional atomic structure and crystal defects. Using Re-doped MoS 2 as a model system, here we present scanning atomic electron tomography as a method to determine three-dimensional atomic positions as well as positions of crystal defects such as dopants, vacancies and ripples with a precision down to 4 pm. We further measure the three-dimensional bond distortion and local strain tensor induced by single dopants. By directly offering these experimental three-dimensional atomic coordinates to density functional theory, we obtain more accurate electronic band structures than derived from conventional density functional theory calculations that relies on relaxed three-dimensional atomic coordinates. We anticipate that scanning atomic electron tomography not only will be generally applicable to determine the three-dimensional atomic coordinates of two-dimensional materials, but also will enable ab initio calculations to better predict the physical, chemical and electronic properties of these materials.

36 MATERIALS SCIENCE↗

Origin of deep localization in GaA s 1 - x B i x and its consequences for alloy properties

Here, the addition of Bi isoelectronic dopants to GaAs provides an attractive avenue for tailoring its electronic band structure, yet it also introduces less appealing and very strong hole localization. The origin of the localization is still not thoroughly understood, which has in part inhibited the practical use of GaAs 1-x Bi x alloys. In this study, the evolution of hole localization was evaluated as a function of composition. We find that spatial overlap of Bi-related bound states at concentrations >0.6% Bi effectively enables holes to be channeled to those at the lowest energies, thereby aiding localization of excitons ≥150meV below the band gap. The large energy gap between these bound states and the GaAs valence-band edge combined with the slow upward movement of the valence band with composition causes deep localization to persist to high concentrations >6% Bi. The results provide important insight into the optical and transport behavior of GaAs 1-x Bi x and its implications for device applications.

36 MATERIALS SCIENCE↗

Search for New Half-Metallic Ferromagnets in Quaternary Diamond-Like Compounds I–II{sub 2}–III–VI{sub 4} and I{sub 2}–II–IV–VI{sub 4} (I = Cu; II = Mn, Fe, Co; III = In; IV = Ge, Sn; VI = S, Se, Te)

The structural, electronic, and magnetic properties I–II{sub 2}–III–VI{sub 4} and I{sub 2}–II–IV–VI{sub 4} are investigated firstly by using the first-principles calculations. The investigation was done using the ab initio full-potential linearized augmented plane wave (FPLAPW) method where the exchange–correlation potential was calculated with the frame of GGA and GGA+U. The theoretically predicted lattice parameters for I–II{sub 2}–III–VI{sub 4} and I{sub 2}–II–IV–VI{sub 4} alloys are in good agreement with existing experimental measurements. The possibility of half-metallic ferromagnetism in I–II{sub 2}–III–VI{sub 4} and I{sub 2}–II–IV–VI{sub 4} (I = Cu; II = Mn, Fe, Co; III = In; IV = Ge, Sn; VI = S, Se, Te) was analyzed by electronic band structure and density of states calculations. We found that Cu{sub 2}CoGeS{sub 4}, Cu{sub 2}FeGeS{sub 4}, Cu{sub 2}FeSnS{sub 4}, and CuMn{sub 2}InSe{sub 4} compounds exhibit a complete half-metallic characteristic with a total spin moment of 3.00, 4.00, 4.00, and 10.00 μ{sub B} and direct band gap of (Eg ↑ = 0.63 eV), (Eg ↑ = 0.90 eV), (Eg ↑ = 0.31 eV), and (Eg ↓ = 1.10 eV), respectively. These results may be of interest for spintronic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Highly efficient and stable p-type ZnO nanowires with piezotronic effect for photoelectrochemical water splitting

Unremitting efforts have been made to develop high-performance photoelectrochemical (PEC) water-splitting system to produce clean hydrogen fuel using sunlight. In this research, a novel way, combining highly-ordered nanowires (NWs) structure and piezotronic effect of p-type ZnO has been demonstrated to dramatically enhance PEC hydrogen evolution performance. Systematic characterizations indicate that the Sb atoms uniformly dope into ZnO NWs and substitute Zn sites with the introduction of two zinc vacancies to form the shallow acceptor Sb Zn –2V Zn complex. Detailed synchrotron-based X-ray absorption near-edge structure (XANES) experiments in O K-edge and Zn L-edge further confirm the formation of the complex, and theoretical calculation verifies the Sb 5+ state dominating the complex. The optimal photocurrent density of the 0.2Sb/ZnO-anneal NWs can reach –0.85 mA/cm 2 (0 V RHE ) which is 17.2 times larger than that of the n-ZnO NWs under sunlight illumination (100 mW/cm 2 ). Furthermore, the piezotronic effect can be introduced to regulate the charge separation and transfer in the ZnO NWs through modulating the band structure near the interface. The photocurrent density can further increase to –1.08 mA/cm 2 (0 V RHE ) under a 0.6% tensile strain, which is 27.4% enhancement with respect to the ZnO sample without strain. These conclusions provide an efficient way to design and develop high-performance photoelectrodes toward PEC hydrogen evolution.

08 HYDROGEN↗

The Effect of Rolling As-Cast and Homogenized U-10Mo Samples on the Microstructure Development and Recovery Curves

Over the past several years Pacific Northwest National Laboratory (PNNL) has been actively involved in supporting the U.S. Department of Energy National Nuclear Security Administration Office of Material Management and Minimization (formerly Global Threat Reduction Initiative). The U.S. High-Power Research Reactor (USHPRR) project is developing alternatives to existing highly enriched uranium alloy fuel to reduce the proliferation threat. One option for a high-density metal fuel is uranium alloyed with 10 wt% molybdenum (U-10Mo). Forming the U-10Mo fuel plates/foils via rolling is an effective technique and is actively being pursued as part of the baseline manufacturing process. The processing of these fuel plates requires systematic investigation/understanding of the pre- and post-rolling microstructure, end-state mechanical properties, residual stresses, and defects, their effect on the mill during processing, and eventually, their in-reactor performance. In the work documented herein, studies were conducted to determine the effect of cold and hot rolling the as-cast and homogenized U-10Mo on its microstructure and hardness. The samples were homogenized at 900°C for 48 h, then later annealed for several durations and temperatures to investigate the effect on the material’s microstructure and hardness. The rolling of the as-cast plate, both hot and cold, was observed to form a molybdenum-rich and -lean banded structure. The cold rolling was ineffective, and in some cases exacerbated the as-cast defects. The grains elongated along the rolling direction and formed a pancake shape, while the carbides fractured perpendicularly to the rolling direction and left porosity between fractured particles of UC. The subsequent annealing of these samples at sub-eutectoid temperatures led to rapid precipitation of the α + γ ' lamellar phase, mainly in the molybdenum-lean regions. Annealing the samples above the eutectoid temperature did not refine the grain size or the banded microstructure. However, annealing the samples led to quick recovery in hardness as evidenced by a drop in Vickers hardness of 20%. Hot rolling was performed at 650 and 800°C. The hot-rolling mill loads (load separation force) were approximately 40 to 50% less than the cold-rolling for the same reduction and thickness. It was observed that hot rolling the samples with 50% or more reduction in thickness were responsible for dynamic recrystallization in the hot-rolled samples and led to grain refinement. Unlike the cold-rolled samples, the hot-rolled samples did not fracture the carbides and appeared to heal the casting defects. The recovery phenomenon was similar to the cold-rolled samples above the eutectoid temperatures, but owing to the refined grain size, the precipitation of the lamellar phase was far more rapid in these samples and the hardness increased more rapidly than in the cold rolled sample when heated below the eutectoid temperature. The data generated from these rolling efforts has been used to make the process modeling efforts more robust and applicable to all USHPRR partner rolling mills. The flow stress for cold rolling the samples was determined to be between 170-190 ksi, with frictional forces between 0.2 and 0.4 for the PNNL mill. The measured roll separation forces and those simulated using finite element methods for hot and cold rolling for the PNNL rolling mill were in good agreement.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Structure and Magnetic Properties of Pseudo-1D Chromium Thiolate Coordination Polymers

The synthesis, structure, and magnetic properties of two novel, pseudo-one-dimensional (1D) chromium thiolate coordination polymers (CPs), CrBTT and Cr2BDT3, are reported. The structures of these materials were determined using X-ray powder diffraction revealing highly symmetric 1D chains embedded within a CP framework. The magnetic coupling of this chain system was measured by SQUID magnetometry, revealing a switch from antiferromagnetic to ferromagnetic behavior dictated by the angular geometrical constraints within the CP scaffold consistent with the Goodenough–Kanamori–Anderson rules. Intrachain magnetic coupling constants J NN of –32.0 and +5.7 K were found for CrBTT and Cr 2 BDT 3 , respectively, using the 1D Bonner–Fisher model of magnetism. The band structure of these materials has also been examined by optical spectroscopy and density functional theory calculations revealing semiconducting behavior. Furthermore, our findings here demonstrate how CP scaffolds can support idealized low-dimensional structural motifs and dictate magnetic interactions through tuning of geometry and inter-spin couplings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Theoretical investigation of wave-vector-dependent analytical and numerical formulations of the interband impact-ionization transition rate for electrons in bulk silicon and GaAs

The electron interband impact-ionization rate for both silicon and gallium arsenide is calculated using an ensemble Monte Carlo simulation with the expressed purpose of comparing different formulations of the interband ionization transition rate. Specifically, three different treatments of the transition rate are examined: the traditional Keldysh formula, a new k-dependent analytical formulation first derived by W. Quade, E. Scholl, and M. Rudan (1993), and a more exact, numerical method of Y. Wang and K. F. Brennan (1994). Although the completely numerical formulation contains no adjustable parameters and as such provides a very reliable result, it is highly computationally intensive. Alternatively, the Keldysh formular, although inherently simple and computationally efficient, fails to include the k dependence as well as the details of the energy band structure. The k-dependent analytical formulation of Quade and co-workers overcomes the limitations of both of these models but at the expense of some new parameterization. It is found that the k-dependent analytical method of Quade and co-workers produces very similar results to those obtained with the completely numerical model for some quantities. Specifically, both models predict that the effective threshold for impact ionization in GaAs and silicon is quite soft, that the majority of ionization events originate from the second conduction band in both materials, and that the transition rate is k dependent. Therefore, it is concluded that the k-dependent analytical model can qualitatively reproduce results similar to those obtained with the numerical model yet with far greater computational efficiency. Nevertheless, there exist some important drawbacks to the k-dependent analytical model of Quade and co-workers: These are that it does not accurately reproduce the quantum yield data for bulk silicon, it requires determination of a new parameter, related physically to the overlap intergrals of the Bloch state which can only be adjusted by comparison to experiment, and fails to account for any wave-vector dependence of the overlap integrals. As such the transition rate may be overestimated at those points for which 'near vertical,' small change in k, transitions occur.

Kolnik, Jan↗

Theoretical Investigation of Wave-Vector-Dependent Analytical and Numerical Formulations of the Interband Impact-Ionization Transition Rate for Electron in Bulk Silicon and GaAs

The electron interband impact-ionization rate for both silicon and gallium arsenide is calculated using an ensemble Monte Carlo simulation with the expressed purpose of comparing different formulations of the interband ionization transition rate. Specifically, three different treatments of the transition rate are examined: the traditional Keldysh formula, a new k-dependent analytical formulation first derived by W. Quade, E Scholl, and M. Rudan, and a more exact, numerical method of Y. Wang and K. F. Brennan. Although the completely numerical formulation contains no adjustable parameters and as such provides a very reliable result, it is highly computationally intensive. Alternatively, the Keldysh formula, although inherently simple and computationally efficient, fails to include the k dependence as well as the details of the energy band structure. The k-dependent analytical formulation of Quade and co-workers overcomes the limitations of both of these models but at the expense of some new parameterization. It is found that the k-dependent analytical method of Quade and co-workers produces very similar results to those obtained with (he completely numerical model for some quantities. Specifically, both models predict that the effective threshold for impact ionization in GaAs and silicon is quite soft, that the majority of ionization events originate from the second conduction band in both materials, and that the transition rate is k dependent. Therefore, it is concluded that the k-dependent analytical model can qualitatively reproduce results similar to those obtained with the numerical model yet with far greater computational efficiency. Nevertheless, there exist some important drawbacks to the k-dependent analytical model of Quade and co-workers: These are that it does not accurately reproduce the quantum yield data for bulk silicon, it requires determination of a new parameter, related physically to (he overlap integrals of the Bloch state which can only be adjusted by comparison to experiment, and fails to account for any wave-vector dependence of the overlap integrals. As such [he transition rate may be overestimated at those points for which "near vertical," small change in k, transitions occur.

Kolnik, Jan↗

Fine Structure of Rydberg Excitons in Cuprous Oxide

In 1952, E.F. Gross and N.A. Karryev discovered excitons of big radius also called the Wannier–Mott excitons. Their energy spectrum, response to external electric and magnetic fields, and also elastic deformations of a crystal were extensively studied in the 1960s–1970s. The second wave of interest to excitons in Cu{sub 2}O crystals appeared comparatively recent, in 2014, after the “giant” highly excited exciton states had been observed in this material. A theoretical description of highly excited exciton states needs, as a rule, new approaches, because, for such states, a deviation from the exactly solved hydrogen-like model becomes substantial and a numerical solution of the Schrödinger equation with allowance made for the features of the crystal energy band structure becomes extremely resource consuming. This report is a brief review of recent theoretical and experimental studies of the fine structure of the exciton energy spectrum in copper protoxide.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Phenyl Functionalization of Atomically Precise Graphene Nanoribbons for Engineering Inter-ribbon Interactions and Graphene Nanopores

Graphene nanoribbons (GNRs) attract a great attention from researchers due to their tunable physical properties and potential for becoming nanoscale building blocks of electronic devices. GNRs can be synthesized with atomic precision by on-surface approaches from specially designed molecular precursors. While a considerable number of ribbons with very diverse structures and properties have been demonstrated in recent years, there have been only limited examples of on-surface synthesized GNRs modified with functional groups. In this study, we designed a nanoribbon, in which the chevron GNR backbone is decorated with phenyl functionalities, and demonstrate the on-surface synthesis of these GNRs on Au(111). We show that the phenyl modification affects the assembly of the GNR polymer precursors through π-π interactions. Scanning tunneling spectroscopy of the modified GNRs on Au(111) revealed that they have a band gap of 2.50±0.02 eV, which is comparable to that of the parent chevron GNR. The phenyl functionalization leads to a shift of the band edges to lower energies, suggesting that it could be a useful tool for the GNR band structure engineering. We also investigated lateral fusion of the phenyl-modified GNRs and demonstrate that it could be used to engineer different kinds of atomically precise graphene nanopores. A similar functionalization approach could be potentially applied to other GNRs to affect their on-surface assembly, modify their electronic properties, and realize graphene nanopores with a variety of structures.

47 OTHER INSTRUMENTATION↗

Ab-initio study of B{sub 2}-type technetium AB (A=Tc, B=Nb and Ta) intermetallic compounds

The structural, electronic and elastic properties of AB type (A = Tc, B = Nb and Ta) technetium intermetallic compounds are studied using full potential linearized plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The calculated lattice parameters agree well with the experimental results. The elastic constants obey the stability criteria for cubic system. Ductility for these compounds has been analyzed using the Pugh’s rule and Cauchy’s pressure and found that all the compounds are ductile in nature. Bonding nature is discussed in terms of Fermi surface and band structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗