Estrutura eletrônica de derivados de politieno[3,4-b]-tiofeno-co-benzoditiofeno para aplicação em camadas ativas de células solares orgânicas

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Geometry effects on the electronic properties of multi-open dots structures

In this paper we show that the electronic properties of multi-open dots structures are strongly modified by even smalt changes in their geometries. Our discussion of these effects is done in terms of the interaction among localized states (dot-like) and extended states (channel-like), from which a Fano resonance situation arises.

Electronic states in quantum rings: electric field and eccentricity effects

The polarization effects of in-plane electric fields and eccentricity on electronic and optical properties of semiconductor quantum rings (QRs) are discussed within the effective-mass approximation. As eccentric rings may appropriately describe real (grown or fabricated) QRs, their energy spectrum is studied. The interplay between applied electric fields and eccentricity is analysed, and their polarization effects are found to compensate for appropriate values of eccentricity and field intensity. The importance of applied fields in tailoring the properties of different nanoscale materials and structures is stressed.

On the photoluminescence behavior of samarium-doped strontium titanate nanostructures under UV light. A structural and electronic understanding

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Molecular structures and vibrational frequencies for [PdX2(tdmPz)] (X = Cl-, SCN-): A DFT study

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Molecular structures and vibrational frequencies for cis-[PdCl2(tmen)] and cis-[Pd(N-3)(2)(tmen)]: A DFT study

Theoretical molecular structures of the complexes cis-[PdCl2(tmen)] and cis-[Pd(N-3)(2)(tmen)] (tmen = N,N,N',N'-tetramethylethylenediamine) were investigated using B3LYP/DFT method. The calculated molecular parameters, bond distances and angles, revealed a square-planar geometry around the metallic center for both compounds with the azide being linear. The theoretical infrared spectra of C, symmetry (electronic state (1)A) of the compounds are in agreement with the experimental data. (C) 2007 Elsevier B.V. All rights reserved.

Modulation of charge-density waves by superlattice structures

We discuss the interplay between electronic correlations and an underlying superlattice structure in determining the period of charge density waves (CDW's), by considering a one-dimensional Hubbard model with a repeated (nonrandom) pattern of repulsive (U > 0) and free (U=0) sites. Density matrix renormalization group diagonalization of finite systems (up to 120 sites) is used to calculate the charge-density correlation function and structure factor in the ground state. The modulation period can still be predicted through effective Fermi wave vectors k(F)(*) and densities, and we have found that it is much more sensitive to electron (or hole) doping, both because of the narrow range of densities needed to go from q(*)=0 to pi, but also due to sharp 2k(F)(*)-4k(F)(*) transitions; these features render CDW's more versatile for actual applications in heterostructures than in homogeneous systems.

Electronic and structural properties of the (10(1)over-bar0) and (11(2)over-bar0) ZnO surfaces

The structural and electronic properties of ZnO (10 (1) over bar0) and (11 (2) over bar0) surfaces were investigated by means of density functional theory applied to periodic calculations at B3LYP level. The stability and relaxation effects for both surfaces were analyzed. The electronic and energy band properties were discussed on the basis of band structure as well as density of states. There is a significant relaxation in the (10 (1) over bar0) as compared to the (11 (2) over bar0) terminated surfaces. The calculated direct gap is 3.09, 2.85, and 3.09 eV for bulk, (10 (1) over bar0), and (11 (2) over bar0) surfaces, respectively. The band structures for both surfaces are very similar.

Density functional theory study on the structural and electronic properties of low index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems

The present study is concerned with the structural and electronic properties of the TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems. Periodic quantum mechanical method with density functional theory at the B3LYP level has been carried out. Relaxed surface energies, structural characteristics and electronic properties of the (I 10), (0 10), (10 1) and (00) low-index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 models are studied. For, comparison purposes, the bare rutile TiO2 and SnO2 structures are also analyzed and compared with previous theoretical and experimental data. The calculated surface energy for both rutile TiO2 and SnO2 surfaces follows the sequence (110) < (010) < (101) < (001) and the energy increases as (010) < (101) < (110) < (001) and (010) approximate to (110) < (101) < (001) for SnO2/TiO2/SnO2 and TiO2/SnO2/TiO2 composite systems, respectively. SnO2/TiO2/SnO2 presents larger values of surface energy than the individual SnO2 and TiO2 metal oxides and the TiO2/SnO2/TiO2 system renders surface energy values of the same order that the TiO2 and lower than the SnO2. An analysis of the electronic structure of the TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 systems shows that the main characteristics of the upper part of the valence bands for all the studied surfaces are dominated by the external layers, i.e., by the TiO2 and the SnO2, respectively, and the topology of the lower part of the conduction bands looks like the core layers. There is an energy stabilization of both valence band top and conduction band bottom for (110) and (010) surfaces of the SnO2/TiO2/SnO2 composite system in relation to their core TiO2, whereas an opposite trend is found for the same surfaces of the TiO2/SnO2/TiO2 composite system in relation to the bare SnO2. The present theoretical results may explain the growth of TiO2@SnO2 bimorph composite nanotape.

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.

Crystal, Molecular, and Electronic Structure of 1-Acetyl-indoline and Derivatives

The crystal and molecular structures of the following molecules have been determined: 1-acetyl-indoline, 1-acetyl-5-nitro-indoline, 1-acetyl-5-nitro-7-bromo-indoline, 1-acetyl-5-bromo-7-nitro-indoline, and 1-acetyl-5-bromo-7-nitro-indol. Molecular orbital calculations are performed for these compounds and two related species.

Crystal structures and magnetic properties of CuX2(pdmp)2 complexes (X = Br, Cl)

We report the synthesis and the structural and magnetic characterization of two new compounds: dibromobis-(pdmp)copper(II), CuBr2C22H24N4 (1), and dichlorobis(pdmp)copper(II), CuCl2C22H24N4 (2), where pdmp = 1-phenyl-3,5-dimethylpyrazole. The structures were refined by full-matrix least-squares techniques to R1 = 0.0620 and 0.0777, respectively. Compound 1 belongs to the space group P21/n with a = 8.165(5) Å, b = 10.432(3) Å, c = 13.385(4) Å, β = 100.12(4)̊, and Z = 2. Compound 2 belongs to the space group P21/c with a = 8.379(2) Å, b = 22.630(2) Å, c = 12.256(2) Å, β= 98.43(3)°, and Z = 4. It has the same molecular formula as a compound reported previously but a different crystal structure. Detailed single-crystal EPR measurements were performed for single-crystal samples of 1 and 2 at 9 and 35 GHz and at room temperature. The positions and line widths of the EPR lines were measured as a function of the magnetic field orientation in three orthogonal planes. The data were used to study the electronic properties of the copper ions and to evaluate the exchange interactions between them. Our results are discussed in terms of the electronic pathways for superexchange between copper ions, which are provided by the stacking of pyrazole and phenyl rings of neighboring molecules and by hydrogen-halogen bonds. © 1999 American Chemical Society.

Multiperiodic magnetic structures in Hubbard superlattices

We consider fermions in one-dimensional superlattices (SL's), modeled by site-dependent Hubbard-U couplings arranged in a repeated pattern of repulsive (i.e., U>0) and free (U=0) sites. Density matrix renormalization group diagonalization of finite systems is used to calculate the local moment and the magnetic structure factor in the ground state. We have found four regimes for magnetic behavior: uniform local moments forming a spin-density wave (SDW), floppy local moments with short-ranged correlations, local moments on repulsive sites forming long-period SDW's superimposed with short-ranged correlations, and local moments on repulsive sites solely with long-period SDW's; the boundaries between these regimes depend on the range of electronic densities ρ and on the SL aspect ratio. Above a critical electronic density, ρ↑↓, the SDW period oscillates both with ρ and with the spacer thickness. The former oscillation allows one to reproduce all SDW wave vectors within a small range of electronic densities, unlike the homogeneous system. The latter oscillation is related to the exchange oscillation observed in magnetic multilayers. A crossover between regimes of thin to thick layers has also been observed.

Methodology analysis of a computational tool used in electronic circuit design

This paper considers the importance of using a top-down methodology and suitable CAD tools in the development of electronic circuits. The paper presents an evaluation of the methodology used in a computational tool created to support the synthesis of digital to analog converter models by translating between different tools used in a wide variety of applications. This tool is named MS 2SV and works directly with the following two commercial tools: MATLAB/Simulink and SystemVision. Model translation of an electronic circuit is achieved by translating a mixed-signal block diagram developed in Simulink into a lower level of abstraction in VHDL-AMS and the simulation project support structure in SystemVision. The method validation was performed by analyzing the power spectral of the signal obtained by the discrete Fourier transform of a digital to analog converter simulation model. © 2011 IEEE.