Variation In Density Of States Research Articles

The origin of exceptionally large ductility in molybdenum alloys dispersed with irregular-shaped La2O3 nano-particles

Molybdenum and its alloys are known for their superior strength among body-centered cubic materials. However, their widespread application is hindered by a significant decrease in ductility at lower temperatures. In this study, we demonstrate the achievement of exceptional ductility in a Mo alloy containing rare-earth La2O3 nanoparticles through rotary-swaging, a rarity in Mo-based materials. Our analysis reveals that the large ductility originates from substantial variations in the electronic density of states, a characteristic intrinsic to rare-earth elements. This characteristic can accelerate the generation of oxygen vacancies, facilitating the amorphization of the oxide-matrix interface. This process promotes vacancy absorption and modification of dislocation configurations. Furthermore, by inducing irregular shapes in the La2O3 nanoparticles through rotary-swaging, incoming dislocations interact with them, creating multiple dislocation sources near the interface. These dislocation sources act as potent initiators at even reduced temperatures, fostering diverse dislocation types and intricate networks, ultimately enhancing dislocation plasticity.

Strain Effects in Twisted Spiral Antimonene.

Van der Waals (vdW) layered materials exhibit fruitful novel physical properties. The energy band of such materials depends strongly on their structures, and a tremendous variation in their physical properties can be deduced from a tiny change in inter-layer spacing, twist angle, or in-plane strain. In this work, a kind of vdW layered material of spiral antimonene is constructed, and the strain effects in the material are studied. The spiral antimonene is grown on a germanium (Ge) substrate and is induced by a helical dislocation penetrating through few atomic-layers of antimonene (β-phase). The as-grown spiral is intrinsically strained, and the lattice distortion is found to be pinned around the dislocation. Both spontaneous inter-layer twist and in-plane anisotropic strain are observed in scanning tunneling microscope (STM) measurements. The strain in the spiral antimonene can be significantly modified by STM tip interaction, leading to a variation in the surface electronic density of states (DOS) and a large modification in the work function of up to a few hundreds of millielectron-volts (meV). Those strain effects are expected to have potential applications in building up novel piezoelectric devices.

Surface and Constriction Engineering of Nanoparticle Based Structures Towards Ultra-Low Thermal Conductivity as Prospective Thermoelectric Materials

ABSTRACT The superior thermal insulating properties of nanostructured semiconductor materials over their bulk counterparts, make them promising candidates for Thermo-Electric (TE) applications. In this study, the superior thermal insulating properties of a new class of one-dimensional nanostructures made by sintering linearly placed nanoparticles, called Nano Particle Chains (NPC) are analyzed for a variety of surface and constriction modifications. The NPC structure which has been shown to be capable of achieving a one-order reduction in thermal conductivity over comparably sized nanowires is revealed to house a new phonon suppression mechanism in addition to commonly discussed phonon boundary scattering and quantum confinement effects. In the current work, this quantum confinement based thermal conductivity reduction mechanism is revealed to be a variation in the phonon Density of States (DoS) along the longitudinal/transport direction of the structure due to the presence of the nanoscale constrictions. Subsequently, the phonons are forced to change the distribution of modes while traveling across the structure, thus resulting in lower thermal conductivity. Additionally, the effects of common phonon suppression techniques such as superlattice, shell alloy, and surface atom removal, used in semiconductor nanostructures are also evaluated on NPC configurations to fully determine the phonon transport characteristics within different classes of the material.

Charge Localization Induced by Pentagons on Ge(110).

The Ge(110) surface reconstructs into ordered and disordered phases, in which the basic unit is a five-membered ring of Ge atoms (pentagon). The variety of surface reconstructions leads to a rich electronic density of states with several surface states. Using scanning tunneling microscopy and spectroscopy, we have identified the exact origins of these surface states and linked them to either the Ge pentagons or the underlying Ge-Ge bonds. We show that even moderate fluctuations in the positions of the Ge pentagonal units induce large variations in the local density of states. The local density of states modulates in a precise manner, following the geometrical constraints on tiling Ge pentagons. These geometry-correlated electronic states offer a vast configurational landscape that could provide new opportunities in data storage and computing applications.

Understanding the Interaction Between Fullerene and Graphene Nanoribbons Using Density Functional Theory

Carbon based heterostructures are extremely important in the field of material science as the junction of two carbon nanomaterials strongly influence the properties of a material. In present work, the structural, electronic and magnetic properties of covalently attached C60 cage with armchair and zigzag GNRs have been investigated using density functional theory. AGNR-nanobuds don't form stable structures, owing to their positive values of the interaction energy. However, pure and N/B doped ZGNR-nanobud form stable structures with [2+2]hhT mode, hence presenting the possibility of their formation. Average diameter for N doped ZGNR-nanobuds decreases as the C-N bond length is lower than the C-C bond length whereas average diameter for doped ZGNR increases due to the large C-B bond length. The considered complexes are magnetic in nature having a finite value of total magnetic moment. Increase in total magnetic moment is due to the induced localized magnetic moments near dopant sites, whereas decrease in the total magnetic moments is due to the reduction in magnetic moments at C-sites near connecting bond atoms. The significant variation in electronic density of states near the Fermi level leads to change in the metallic behaviour of ZGNR-nanobuds. Mulliken charge analysis shows that in N-doped nanobud, there is a transfer of charge from N to surrounding C atoms due to their electronegativity difference, and there is a gain in charge of B from surrounding C atoms. The unique electronic and magnetic properties of nanobuds can lead to the possible applications in the field of magnetic nano devices.

Improved Nb–substituted La0.5Sr0.5CoO3 ceramics as new and low–cost functional materials for thick–film resistors

The use of ruthenium oxides as a functional material for commercial thick–film resistors is not conducive to further lowering manufacturing costs. In this study, we propose Nb–substituted La0.5Sr0.5CoO3 (La0.5Sr0.5Co1-yNbyO3, LSCNb, y = 0.02–0.08) ceramics as new and low–cost functional materials for thick–film resistors. The conductivity and temperature coefficient of resistance (TCR) of the LSCNb samples sintered at different temperatures displayed similar downward trends with increasing Nb5+ content. A relatively high conductivity of 1670 S/cm and a minimum absolute TCR of −168 ppm/°C were attained for the sample with y = 0.06 sintered at 1225 °C. Furthermore, zero TCR was achieved for samples within the doping range of 0.05 < y < 0.06. The variation in density of states, electron density, and bond population could explain the change in electrical properties in the experiment. Additionally, the LSCNb ceramics showed good frequency stability. Therefore, the improved Nb–substituted La0.5Sr0.5CoO3 ceramics can be promising candidates for low–cost functional materials of thick–film resistors.

Modelling non-Markovian dynamics in photonic crystals with recurrent neural networks

We develop a recurrent neural network framework to model the non-Markovian dynamics exhibited by two-level atoms interacting with the radiation reservoir of a photonic crystal. Despite the strong non-Markovianity of the atomic dynamics induced by the rapid spectral variation in photonic density of states of the photonic reservoir, our recurrent neural network approach is able to capture precise details in the atomic evolution, including the fractional steady-state atomic population inversion and spectral splitting of the atomic transition. We demonstrate the robustness of the recurrent neural network setup against reduced data sets and its effectiveness to deal with systems of increased complexity.

Electronic properties of multilayer armchair phosphorene nanoribbons under strain

We study the electronic properties of multilayer armchair phosphorene nanoribbons (APNRs) modulated by certain strains. The band structure is calculated by solving the corresponding differential Schrödinger equation, and the density of states (DOS) is obtained combining the Green's function method. It is found that the certain strain has similar effects on different layer APNRs. The vertical tensile strain along the z -direction, the compressive uniaxial strain along the y -direction and biaxial strain along the xy -direction can close the band gap. The gap disappears and some peaks appear around at the energy position of the band gap closure for the corresponding DOS. Further, it is shown that the band gaps depend linearly on the strain for all APNRs. However, the band structure and DOS for four layer APNR are most sensitive to the strains among all APNRs. Both the band gap and DOS variations with the strain show an insulator-metal transition induced by the strain for APNRs. Our results show that the four layer APNR are most suitable for the usage of electromechanical field effect transistors or detectors for detecting the strains. • The certain strain has similar effects on different layer APNRs. • The gap disappears and some peaks appear around at the energy position of the band gap closure for the corresponding DOS. • The band gaps depend linearly on the strain for all APNRs, the band structure for four layer APNR are most sensitive to the strains among all APNRs. • Both the band gap and DOS variations with the strain show an insulator-metal transition induced by the strain for APNRs.

Curl maps in nanowires

Nonconservative current-induced forces (NCIFs) in nanowires have attracted attention both as a failure mechanism and as a driver for atomic-scale motors. Here we investigate the view that the nonconservative character of the electron wind force is an intrinsic property of the electron flow. To this end we consider the curl of the force on a noninvasive test scatterer immersed in the electron current. Using a free-electron Hamiltonian, we find nonzero curls at the opening of conductance channels due to variations in the local density of states. Current vortices are observed in these simulations, and one would naively expect them to give rise to large curls. However, this is not always the case. We find two types, low- and high-curl current vortices. Bouncy patterns, the `snaking' of the current flow through the wire, are a prominent effect that gives rise to large curls. Ultimately NCIFs reduce the stability of nanowires and therefore it is crucial to study their origin to manage their effects. This approach enhances our understanding of NCIFs by going beyond forces on individual nuclei.

Local strain-dependent electronic structure and perpendicular magnetic anisotropy of a MnGaN 2D magnetic monolayer

Local strain-dependent spin-polarized electronic structure of a two-dimensional (2D) magnetic layer is an exciting property for practical applications. For example, it holds the promise for advanced ultrathin spintronic nanodevices with customized electronic and magnetic properties by local strain engineering. Here, we demonstrate that the spin-polarized electronic structure of a 2D manganese gallium nitride (MnGaN-2D) magnetic monolayer is sensitive to intrinsic local lattice strain, as proven by first-principles calculations and indicated by scanning tunneling spectroscopy measurements. Atomic resolution images reveal a highly non-Gaussian lattice spacing/strain distribution, while the spectroscopy reveals variations in the electronic density of states. Simulations of the MnGaN-2D monolayer based on first-principles calculations, including both isotropic and anisotropic strains, confirm a highly strain-dependent manganese partial density of states. Spin-orbit coupling is included which indicates either out-of-plane perpendicular magnetic anisotropy (PMA) or in-plane magnetic anisotropy, dependent on the type of strain whether compressive or tensile, suggesting that MnGaN-2D is magnetoelastic. The MnGaN-2D PMA is further supported by superconducting quantum interference device magnetometry measurements which reveal a high spin polarization of $\ensuremath{\sim}79$% at room temperature.

Vacancy-driven variations in the phonon density of states of fast neutron irradiated nuclear graphite

Research examining radiation damage and its effects in graphite began in the 1940’s during the development of moderated nuclear reactors. Interest in this topic is expanding because of emerging applications associated with fullerenes and carbon nanostructures as well as its long-standing use as a fission moderator. In this work, we report the measurements of the full phonon density of states of irradiated nuclear graphite using inelastic neutron scattering experiments at room temperature. The samples were previously exposed to different levels of neutron doses and irradiation temperatures. The phonon density of states of perfect and defected graphite supercells including different configurations of vacancies and interstitials were calculated using first-principles direct method. Despite high neutron irradiation doses, the scattering measurements show that the induced damage is localized, and the layered structure is preserved. A comparison of the measured phonon densities of states of irradiated samples with those calculated of defected supercells indicates that the main changes observed are mainly attributed to formation of vacancies.

Analytical Approach to Study Sensing Properties of Graphene Based Gas Sensor.

Over the past years, carbon-based materials and especially graphene, have always been known as one of the most famous and popular materials for sensing applications. Graphene poses outstanding electrical and physical properties that make it favorable to be used as a transducer in the gas sensors structure. Graphene experiences remarkable changes in its physical and electrical properties when exposed to various gas molecules. Therefore, in this study, a set of new analytical models are developed to investigate energy band structure, the density of states (DOS), the velocity of charged carriers and I-V characteristics of the graphene after molecular (CO, NO2, H2O) adsorption. The results show that gas adsorption modulates the energy band structure of the graphene that leads to the variation of the energy bandgap, thus the DOS changes. Consequently, graphene converts to semiconducting material, which affects the graphene conductivity and together with the DOS variation, modulate velocity and I-V characteristics of the graphene. These parameters are important factors that can be implemented as sensing parameters and can be used to analyze and develop new sensors based on graphene material.

Electron Transport across Vertical Silicon/MoS2/Graphene Heterostructures: Towards Efficient Emitter Diodes for Graphene Base Hot Electron Transistors.

Heterostructures comprising silicon, molybdenum disulfide (MoS2), and graphene are investigated with respect to the vertical current conduction mechanism. The measured current-voltage (I-V) characteristics exhibit temperature-dependent asymmetric current, indicating thermally activated charge carrier transport. The data are compared and fitted to a current transport model that confirms thermionic emission as the responsible transport mechanism across devices. Theoretical calculations in combination with the experimental data suggest that the heterojunction barrier from Si to MoS2 is linearly temperature-dependent for T = 200-300 K with a positive temperature coefficient. The temperature dependence may be attributed to a change in band gap difference between Si and MoS2, strain at the Si/MoS2 interface, or different electron effective masses in Si and MoS2, leading to a possible entropy change stemming from variation in density of states as electrons move from Si to MoS2. The low barrier formed between Si and MoS2 and the resultant thermionic emission demonstrated here make the present devices potential candidates as the emitter diode of graphene base hot electron transistors for future high-speed electronics.

Investigation on energy bandgap states of amorphous SiZnSnO thin films

The variation in energy bandgaps of amorphous oxide semiconducting SiZnSnO (a-SZTO) has been investigated by controlling the oxygen partial pressure (Op). The systematic change in Op during deposition has been used to control the electrical characteristics and energy bandgap of a-SZTO. As Op increased, the electrical properties degraded, while the energy bandgap increased systematically. This is mainly due to the change in the oxygen vacancy inside the a-SZTO thin film by controlling Op. Changes in oxygen vacancies have been observed by using X-ray photoelectron spectroscopy (XPS) and investigated by analyzing the variation in density of states (DOS) inside the energy bandgaps. In addition, energy bandgap parameters, such as valence band level, Fermi level, and energy bandgap, were extracted by using ultraviolet photoelectron spectroscopy, Kelvin probe force microscopy, and high-resolution electron energy loss spectroscopy. As a result, it was confirmed that the difference between the conduction band minimum and the Fermi level in the energy bandgap increased systematically as Op increases. This shows good agreement with the measured results of XPS and DOS analyses.

Atomic-resolution in-situ cooling study of oxygen vacancy ordering in La0.5Sr0.5CoO3−δ thin films

The presence and potential ordering of oxygen vacancies play an important role in determining the electronic, ionic, and thermal transport properties of many transition metal oxide materials. Controlling the concentration of oxygen vacancies, as well as the structures of ordered oxygen vacancy domains, has been the subject of many experimental and theoretical studies. In epitaxial thin films, the concentration of oxygen vacancies and the type of ordering depend on the structure of the substrate as well as the lattice mismatch between the thin films and the substrate. However, the role of temperature or structural phase transitions in either the substrate or the epitaxial thin films in the oxygen vacancy ordering has remained largely unexplored. In particular, atomic-resolution imaging and spectroscopy analysis of oxygen vacancy ordering in thin films at temperatures below 300 K have not yet been reported. Here, we use aberration-corrected scanning transmission electron microscopy combined with in-situ cooling experiments to characterize the atomic/electronic structures of oxygen-deficient La0.5Sr0.5CoO3−δ thin films grown on SrTiO3 across its antiferrodistortive phase transition at 105 K. We demonstrate that atomic-resolution imaging and electron energy-loss spectroscopy can be used to examine variations in the local density of states as a function of sample temperature.

Fermi-level pinning in methylammonium lead iodide perovskites.

Hybrid organic inorganic perovskites are ideal candidates for absorber layers in next generation thin film photovoltaics. The polycrystalline nature of these layers imposes substantial complications for the design of high efficiency devices since the optoelectronic properties can vary on the nanometre scale. Here we show via scanning tunnelling microscopy and spectroscopy that different grains and grain facets exhibit variations in the local density of states. Modeling of the tunneling spectroscopy curves allows us to quantify the density and fluctuations of surface states and estimate the variations in workfunction on the nanometre scale. The simulations corroborate that the high number of surface states leads to Fermi-level pinning of the methylammonium lead iodide surfaces. We do not observe a variation of the local density of states at the grain boundaries compared to the grain interior. These results are in contrast to other reported SPM measurements in literature. Our results show that most of the fluctuations of the electrical properties in these polycrystalline materials arise due to grain to grain variations and not due to distinct electronic properties of the grain boundaries. The measured workfunction changes at the different grains result in local variations of the band alignment with the carrier selective top contact and the varying number of surface states influence the recombination activity in the devices.

Meyer-Neldel rule in ac conductivity of Cu doped ZnO thin films

Ac charge transport mechanisms have been comparatively investigated in ZnO thin films having different Cu dopant. A comparative study of the applicability of quantum mechanical tunelling and correlated barrier hopping model to obtained ac electrical conductivity results has been performed. Comparing the temperature dependence of the frequency exponent shows that the correlated barrier hopping model best describes the experimental data on the ac conductivity in ZnO:Cu thin films. In order to gain an understanding of the applicability of Meyer-Neldel rule, the dependence of the thermal activation energy on Cu doping concentration in these films has also been studied. The obtained experimental results indicated that Meyer-Neldel rule can be succesfully applied ac conductivity data for highly Cu doped films but not others which has been explained on the basis of distribution variations in density of states.

Direct experimental determination of critical disorder in one-dimensional weakly disordered photonic crystals

We report experimental measurement of critical disorder in weakly disordered, one-dimensional photonic crystals. We measure the configurationally-averaged transmission at various degrees of weak disorder. We extract the density of states (DoS) after fitting the transmission with theoretical profiles, and identify the Lifshitz tail realized by weak disorder. We observe the vanishing of Van Hove singularities and the flattening of the DoS with increasing disorder in our system. Systematic variation of disorder strength allows us to study the behavior of Lifshitz exponent with the degree of disorder. This provides a direct handle to the critical disorder in the one-dimensional crystal, at which the transport behavior of the system is known to change. The contradictory behavior at very weak disorder in the DoS variation at the bandedge and the midgap are seen to resolve into synchronous behavior beyond the critical disorder. The experimentally measured transmission is shown to carry a clear signature of the critical disorder, which is in very good agreement with the theoretically expected disorder.

Atomic-resolution study of oxygen vacancy ordering in Lao.5Sro.5CoO3-s thin films on SrTiO3 during in situ cooling experiments.

The presence of oxygen vacancy, as well as ordering of vacancies plays an important role in determining the electronic, ionic and thermal transport properties of many transition metal oxide materials. Controlling the concentration of oxygen vacancies as well as the structures or domains of ordered oxygen vacancies has been the subject of many experimental and theoretical studies. In epitaxial thin films, the concentration of oxygen vacancies as well as the type of ordering depends on the structure of the support as well as the lattice mismatch between the thin films and the support. The role of temperature induced structural phase transitions on the oxygen vacancy ordering has remained largely unexplored. Here, we use aberration-corrected scanning transmission electron microscopy (STEM) combined with an in-situ cooling experiments to characterize the atomic/electronic structures of oxygen-deficient $La_{0.5}$$Sr_{0.5}$Co$O_{3-{\delta}}$ thin films grown on SrTi$O_{3}$ across the anti-ferrodistortive phase transition of SrTi$O_{3}$ at 105 K. We demonstrate that atomic-resolution imaging and electron energy-loss spectroscopy (EELS) can be used to examine variations in the local density of states as a function of sample temperature and thus of the structure of the support.

The giant Stark effect in armchair-edge phosphorene nanoribbons under a transverse electric field

We study the variation of electronic properties for armchair-edge phosphorene nanoribbons (APNRs) modulated by a transverse electric field. Within the tight-binding model Hamiltonian, and by solving the differential Schrödinger equation, we find that a band gap closure appears at the critical field due to the giant Stark effect for an APNR. The gap closure has no field polarity, and the gap varies quadratically for small fields but becomes linear for larger ones. We attribute the giant Stark effect to the broken edge degeneracy, i.e., the charge redistributions of the conduction band minimum and valence band maximum states localized at opposite edges induced by the field. By combined with the Green's function approach, it is shown that in the presence of the critical field a gap of density of states (DOS) disappears and a high value DOS turns up at the energy position of the band gap closure. Finally, as the field increases, we find the band gap decreases more rapidly and the gap closure occurs at smaller fields for wider ribbons. Both the band gap and DOS variations with the field show an insulator-metal transition induced by a transverse electric field for the APNR. Our results show that wider APNRs are more appreciable to design field-effect transistors.