Determination of density of states in PPS from space-charge-limited current measurements

Space-charge-limited currents measurements have been carried out on undoped amorphous poly p-phenylene sulfide. The scaling law is checked for different samples with varying thickness, and J-V data analyzed. The position of the quasi-Fermi level and the density of states was obtained.

Capacitance Spectroscopy: A Versatile Approach To Resolving the Redox Density of States and Kinetics in Redox-Active Self-Assembled Monolayers

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Determining the interfacial density of states in metal-insulator-semiconductor devices based on poly(3-hexylthiophene)

Low frequency admittance measurements are used to determine the density of interface states in metal-insulator-semiconductor diodes based on the unintentionally doped, p-type semiconductor poly(3-hexylthiophene). After vacuum annealing at 90 degrees C, interface hole trapping states are shown to be distributed in energy with their density decreasing approximately linearly from similar to 20x10(10) to 5x10(10) cm(-2) eV(-1) over an energy range extending from 0.05 to 0.25 eV above the bulk Fermi level. (c) 2008 American Institute of Physics.

Dimensionality effects in the local density of states of ferromagnetic hosts probed via STM: Spin-polarized quantum beats and spin filtering

We theoretically investigate the local density of states (LDOS) probed by an STM tip of ferromagnetic metals hosting a single adatom and a subsurface impurity. We model the system via the two-impurity Anderson Hamiltonian. By using the equation of motion with the relevant Green's functions, we derive analytical expressions for the LDOS of two host types: a surface and a quantum wire. The LDOS reveals Friedel-like oscillations and Fano interference as a function of the STM tip position. These oscillations strongly depend on the host dimension. Interestingly, we find that the spin-dependent Fermi wave numbers of the hosts give rise to spin-polarized quantum beats in the LDOS. Although the LDOS for the metallic surface shows a damped beating pattern, it exhibits the opposite behavior in the quantum wire. Due to this absence of damping, the wire operates as a spatially resolved spin filter with a high efficiency. © 2013 American Physical Society.

Spin-resolved local density of states for an Anderson adatom in a ferromagnetic island

In this work, we investigate theoretically the spin-resolved local density of states (SR-LDOS) of a ferromagnetic (FM) island hybridized with an adatom, which is described by the Single Impurity Anderson Model (SIAM). Our results are comparable with Scanning Tunneling Microscope (STM) experimental data. © 2012 Springer Science+Business Media, LLC.

Effect of inter-adatoms correlations on the local density of states of graphene

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Baryon and meson density of states

In a finite size bag like picture consisting of quarks (2 flavour) and gluons with SU(3) colour singlet restriction on the partition function and the chemical potential μ ≠ 0 with the constraint that the baryon number b = 0 and b = 1 for mesons and baryons, respectively we find a very good agreement with baryon density of states upto 2 GeV and with mesonic ones upto 1.3 GeV. Similar to a hadron-scale string theory our calculation also suggests that beyond 1.3 GeV there should exist exotic mesons.

A new approach to the electronic structure of two dimensional disordered alloys

We propose a novel method to calculate the electronic Density of States (DOS) of a two dimensional disordered binary alloy. The method is highly reliable and numerically efficient, and Short Range Order (SRO) correlations can be included with no extra computational cost. The approach devised rests on one dimensional calculations and is applied to very long stripes of finite width, the bulk regime being achieved with a relatively small number of chains in the disordered case. Our approach is exact for the pure case and predicts the correct DOS structure in important limits, such as the segregated, random, and ordered alloy regimes. We also suggest important extensions of the present work. © 1995.

Periodic study on the structural and electronic properties of bulk, oxidized and reduced SnO2(110) surfaces and the interaction with O-2

The structural and electronic properties of bulk and both oxidized and reduced SnO2(110) surfaces as well as the adsorption process of O-2 on the reduced surface have been investigated by periodic DFT calculations at B3LYP level. The lattice parameters, charge distribution, density of states and band structure are reported for the bulk and surfaces. Surface relaxation effects have been explicitly taken into account by optimizing slab models of nine and seven atomic layers representing the oxidized and reduced surfaces, respectively. The conductivity behavior of the reduced SnO2(110) surface is explained by a distribution of the electrons in the electronic states in the band gap induced by oxygen vacancies. Three types of adsorption approaches of O-2 on the four-fold tin at the reduced SuO(2)(110) surface have been considered. The most exothermic channel corresponds to the adsorption of O-2 parallel to the surface and to the four-fold tin row, and it is believed to be associated with the formation of a peroxo O-2(2-) species. The chemisorption of O-2 on reduced SnO2(110) surface causes a significant depopulation of states along the band gap and it is shown to trap the electrons in the chemisorbed complex producing an electron-depleted space-charge layer in the inner surface region of the material in agreement with some experimental evidences. (C) 2002 Elsevier B.V. B.V. All rights reserved.

A theoretical analysis on electronic structure of the (110) surface of TiO2-SnO2 mixed oxide

Mixed oxide compounds, such as TiO2-SnO2 system are widely used as gas sensors and should also provide varistor properties modifying the TiO2 surface. Therefore, a theoretical investigation has been carried out characterizing the effect of SnO2 on TiO2 addition on the electronic structure by means of ab initio SCF-LCAO calculations using all electrons. In order to take into account the finite size of the cluster, we have used the point charge model for the (TiO2)(15) cluster to study the effect on electronic structure of doping the TiO2 (110) Surface. The contracted basis set for titanium (4322/42/3), oxygen (33/3) and tin (43333/4333/43) atoms were used. The charge distributions, dipole moments, and density of states of doping TiO2 and vacancy formation are reported and analysed. (C) 2003 Elsevier B.V. All rights reserved.

Composition and electronic structure of Zn7-xMxSb2O12 (M = Ni and Co) spinel compounds

The relation between the composition and electronic structure of the perfectly inverse spinel compound Zn7-xMxSb2O12 (M = Ni and Co) has been studied by powder X-ray diffraction and X-ray photoelectron spectroscopy. Changes in the site occupancy are associated with shifts in the core levels as observed in the core level spectral analyses. The configuration of the density of states in the valence band due to the Co and Ni states can be observed in the valence band spectra. (C) 2004 Elsevier B.V. All rights reserved.

Structural and Electronic Properties of Lithiated SnO2. A Periodic DFT Study

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Theory of non-steady state electrical characteristics of metal-insulator-metal structures with schottky barriers and exponentially distributed impurity states

We discuss non-steady state electrical characteristics of a metal-insulator-metal structure. We consider an exponential distribution (in energy) of impurity states in addition to impurity states at a single energy level within the depletion region. We discuss thermal as well as isothermal characteristics and present an expression for the temperature of maximum current (Tm) and a method to calculate the density of exponentially distributed impurity states. We plot the theoretical curves for various sets of parameters and the variation of Tm, and Im (maximum current) with applied potential for various impurity distributions. The present model can explain the available experimental results. Finally we compare the non-steady state characteristics in three cases: (i) impurity states only at a single energy level, (ii) uniform energetic distribution of impurity states, and (iii) exponential energetic distribution of impurity states.

First-Principles Study of Pressure-Induced Phase Transitions and Electronic Properties of Ag2MoO4

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)