Estrutura eletrônica de derivados de C60 para aplicações em células solares orgânicas

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Structural and electronic analysis of the atomic scale nucleation of Ag on alpha-Ag2WO4 induced by electron irradiation

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

Binding of antioxidant flavone isovitexin to human serum albumin investigated by experimental and computational assays

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Molecular design of new P3HT derivatives: Adjusting electronic energy levels for blends with PCBM

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

Optical spectrum of bottom-up graphene nanoribbons: towards efficient atom-thick excitonic solar cells

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

One-dimensional silicon and germanium nanostructures with no carbon analogues

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Towards an understanding on the role of precursor in the synthesis of ZnS nanostructures

Wurtzite-structured ZnS nanostructures have been synthesized by means of a microwave-solvothermal method at 140°C using three precursors (chloride, nitrate and acetate). Different techniques such as X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), Fourier transform infrared (FT-IR) spectroscopy, ultraviolet–visible (UV–vis) absorption spectroscopy and photoluminescence (PL) measurements have been employed to characterize this material. The structure, surface morphology, chemical composition and optical properties were investigated as function of precursor. In order to complement experimental results, first principles calculations at DFT level were carried out in order to obtain the relative stability of the proposed intermediates along the formation mechanism. - See more at: http://www.eurekaselect.com/117237/article#sthash.GzvnCBTB.dpuf

Elucidating the optical properties of novel heterolayered materials based on MoTe2-InN for photovoltaic applications

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

Elucidating the real-time Ag nanoparticle growth on alpha-Ag2WO4 during electron beam irradiation: experimental evidence and theoretical insights

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

Radiative association of Ti and O atoms

Rate coefficients for the radiative association of titanium and oxygen atoms to form the titanium monoxide (TiO) molecule are estimated. The radiative association of Ti(F-3) and O(P-3) atoms is dominated by an approach along the C-3 Delta potential energy curve, accompanied by spontaneous emission into the X-3 Delta ground state of TiO. For temperatures ranging from 300-14 000 K, the total rate coefficients are found to vary from 4.76 x 10(-17) to 9.96 x 10(-17) cm(3) s(-1), respectively.

Band structure calculations of InP wurtzite/zinc-blende quantum wells

Semiconductor nanowhiskers (NWs) made of III-V compounds exhibit great potential for technological applications. Controlling the growth conditions, such as temperature and diameter, it is possible to alternate between zinc-blende (ZB) and wurtzite (WZ) crystalline phases, giving origin to the so called polytypism. This effect has great influence in the electronic and optical properties of the system, generating new forms of confinement to the carriers. A theoretical model capable to accurately describe electronic and optical properties in these polytypical nanostructures can be used to study and develop new kinds of nanodevices. In this study, we present the development of a wurtzite/zinc-blende polytypical model to calculate the electronic band structure of nanowhiskers based on group theory concepts and the k.p method. Although the interest is in polytypical superlattices, the proposed model was applied to a single quantum well of InP to study the physics of the wurtzite/zinc-blende polytypism. By the analysis of our results, some trends can be predicted: spatial carriers' separation, predominance of perpendicular polarization (xy plane) in the luminescence spectra, and interband transition blueshifts with strain. Also, a possible range of values for the wurtzite InP spontaneous polarization is suggested. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4767511]