Theoretical study of band alignment in nano-porous ZnO interacting with substituted Phthalocyanines

The aim of this work is the theoretical study of the band alignment between the two components of a hybrid organic-inorganic solar-cell. The working organic molecules are metal tetra-sulphonated phthalocyanines (M-Pc) and the inorganic material is nano-porous ZnO growth in the 001 direction. The theoretical calculations are being made using the density functional theory (DFT) using a GGA functional with the SIESTA code, which projects electron wave functions and density onto a real space grid and uses as basis set a linear combination of numerical, finite-range localized atomic orbitals. We also used the DFT+U method included in the code that allows a semi-empirical inclusion of electronic correlations in the description of electronic spectra for systems such as zinc oxide.

Organic geochemistry at DSDP Leg 80 Holes

The four sites drilled on the Irish continental margin (Goban Spur) yielded sediments ranging in age from Holocene to Barremian. Most of the sediments were deposited in well oxygenated waters, and the small amounts of organic matter they contain are highly oxidized. During a few time intervals from the Cenomanian to earliest Turonian, however, the oxygen content of the bottom waters reached very low levels, resulting in the deposition of homogeneous or laminated black sediments containing from 0.5 to 11% total organic carbon (TOC). The original organic matter was of mixed marine and terrestrial origin. The oxidizing-reducing cycles represented by interbedded black and light sediments are probably a result of changes in both circulation and productivity. The black sediments at Sites 550, 551, and 549 were probably deposited near the lower end, middle, and upper end, respectively, of an expanded oxygen-minimum layer. The oil and gas source potential of the laminated black sediments is very good to excellent. The organic-carbon-lean sediments deposited under oxidizing conditions have no oil or gas source potential. The thermal maturity of all sediments is low.

Hydrotalcite intercalated siRNA:computational characterization of the interlayer environment

Using molecular dynamics (MD) simulations, we explore the structural and dynamical properties of siRNA within the intercalated environment of a Mg:Al 2:1 Layered Double Hydroxide (LDH) nanoparticle. An ab initio force field (Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies: COMPASS) is used for the MD simulations of the hybrid organic-inorganic systems. The structure, arrangement, mobility, close contacts and hydrogen bonds associated with the intercalated RNA are examined and contrasted with those of the isolated RNA. Computed powder X-ray diffraction patterns are also compared with related LDH-DNA experiments. As a method of probing whether the intercalated environment approximates the crystalline or rather the aqueous state, we explore the stability of the principle parameters (e.g., the major groove width) that differentiate both A- and A'- crystalline forms of siRNA and contrast this with recent findings for the same siRNA simulated in water. We find the crystalline forms remain structurally distinct when intercalated, whereas this is not the case in water. Implications for the stability of hybrid LDH-RNA systems are discussed.

Characterization of in-gap electronic states in two-dimensional single crystal PEA2PbBr4 perovskite for X-ray detection

Hybrid Organic-Inorganic Halide Perovskites (HOIPs) include a large class of materials described with the general formula ABX3, where A is an organic cation, B an inorganic cation and X an halide anion. HOIPs show excellent optoelectronic characteristics such as tunable band gap, high adsorption coefficient and great mobility life-time. A subclass of these materials, the so-called two- dimensional (2D) layered HOIPs, have emerged as potential alternatives to traditional 3D analogs to enhance the stability and increase performance of perovskite devices, with particular regard in the area of ionizing radiation detectors, where these materials have reached truly remarkable milestones. One of the key challenges for future development of efficient and stable 2D perovskite X-ray detector is a complete understanding of the nature of defects that lead to the formation of deep states. Deep states act as non-radiative recombination centers for charge carriers and are one of the factors that most hinder the development of efficient 2D HOIPs-based X-ray detectors. In this work, deep states in PEA2PbBr4 were studied through Photo-Induced Current Transient Spectroscopy (PICTS), a highly sensitive spectroscopic technique capable of detecting the presence of deep states in highly resistive ohmic materials, and characterizing their activation energy, capture cross section and, under stringent conditions, the concentration of these states. The evolution of deep states in PEA 2 PbBr 4 was evaluated after exposure of the material to high doses of ionizing radiation and during aging (one year). The data obtained allowed us to evaluate the contribution of ion migration in PEA2PbBr4. This work represents an important starting point for a better understanding of transport and recombination phenomena in 2D perovskites. To date, the PICTS technique applied to 2D perovskites has not yet been reported in the scientific literature.