Theoretical investigations of a highly mismatched interface: the case of SiC/Si(001)

Using first principles, classical potentials, and elasticity theory, we investigated the structure of a semiconductor/semiconductor interface with a high lattice mismatch, SiC/Si(001). Among several tested possible configurations, a heterostructure with (i) a misfit dislocation network pinned at the interface and (ii) reconstructed dislocation cores with a carbon substoichiometry is found to be the most stable one. The importance of the slab approximation in first-principles calculations is discussed and estimated by combining classical potential techniques and elasticity theory. For the most stable configuration, an estimate of the interface energy is given. Finally, the electronic structure is investigated and discussed in relation with the dislocation array structure. Interface states, localized in the heterostructure gap and located on dislocation cores, are identified

Molecular dynamics study of the pore formation in single layer graphene oxide by a thermal reduction process

The shape/dimension of the oxidized clusters and the process temperature were found to be the main factors affecting pore formation in GO membranes produced with a thermal reduction process

Structure-property relations in amorphous carbon for photovoltaics

Carbon is emerging as a material with great potential for photovoltaics (PV). However, the amorphous form (a-C) has not been studied in detail as a PV material, even though it holds similarities with amorphous Silicon (a-Si) that is widely employed in efficient solar cells. In this work, we correlate the structure, bonding, stoichiometry, and hydrogen content of a-C with properties linked to PV performance such as the electronic structure and optical absorption. We employ first-principles molecular dynamics and density functional theory calculations to generate and analyze a set of a-C structures with a range of densities and hydrogen concentrations. We demonstrate that optical and electronic properties of interest in PV can be widely tuned by varying the density and hydrogen content. For example, sunlight absorption in a-C films can significantly exceed that of a same thickness of a-Si for a range of densities and H contents in a-C. Our results highlight promising features of a-C as the active layer material of thin-film solar cells

Boosted solar light absorbance in PdS2/PtS2 vertical heterostructures for ultrathin photovoltaic devices

Transition-metal dichalcogenides (TMDs) represent a class of materials whose archetypes, such as MoS2 and WS2, possess exceptional electronic and optical properties and have been massively exploited in optoelectronic applications. The layered structure allows for their exfoliation to two-dimensional samples with atomic thickness (≲ 1 nm), promising for ultrathin, ultralight devices. In this work, by means of state-of-the-art ab initio many-body perturbation theory techniques, we focus on single-layer PdS2 and PtS2 and propose a novel van der Waals heterostructure with outstanding light absorbance, reaching up to 50% in the visible spectrum and yielding a maximum short-circuit current of 7.2 mA/cm2 under solar irradiation. The computed excitonic landscape predicts a partial charge separation between the two layers and the momentum-forbidden lowest-energy state increases the carrier diffusion length. Our results show that the employment of vertical heterostructures with less conventional TMDs, such as PdS2/PtS2, can greatly boost light absorbance and favor the development of more efficient, atomic-thin photovoltaic devices

First-principles calculations of exciton radiative lifetimes in monolayer graphitic carbon nitride nanosheets: implications for photocatalysis

In this work, we report on the exciton radiative lifetimes of graphitic carbon nitride monolayers in the triazine-based (gC3N4-t) and heptazine-based (gC3N4-h) forms, as obtained by means of ground-state plus excited-state ab initio calculations. By analyzing the exciton fine structure, we highlight the presence of dark states and show that the photogenerated electron–hole (e-h) pairs in gC3N4-h are remarkably long-lived, with an effective radiative lifetime of 260 ns. This fosters the employment of gC3N4-h in photocatalysis and makes it attractive for the emerging field of exciton devices. Although very long intrinsic radiative lifetimes are an important prerequisite for several applications, pristine carbon nitride nanosheets show very low quantum photoconversion efficiency, mainly due to the lack of an efficient e-h separation mechanism. We then focus on a vertical heterostructure made of gC3N4-t and gC3N4-h layers, which shows a type-II band alignment and looks promising for achieving net charge separation

Stability and Bandgap Engineering of In1-{xGaxSe} Monolayer

Bandgap engineering of semiconductor materials represents a crucial step for their employment in optoelectronics and photonics. It offers the opportunity to tailor their electronic and optical properties, increasing the degree of freedom in designing new devices and widening the range of their possible applications. Here, we report the bandgap engineering of a layered InSe monolayer, a superior electronic and optical material, by substituting In atoms with Ga atoms. We developed a theoretical understanding of [Formula: see text] stability and electronic properties in its whole compositional range ([Formula: see text]) through first-principles density functional theory calculations, the cluster expansion method, and kinetic Monte Carlo simulations. Our findings highlight the possibility of modulating the InGaSe bandgap by ≈0.41 eV and reveal that this compound is an excellent candidate to be employed in many optoelectronic and photonic devices

Ab initio Study of Misfit Dislocations at the SiC/Si(001) Interface

The high lattice mismatched SiC/Si(001) interface was investigated by means of combined classical and ab initio molecular dynamics. Among the several configurations analyzed, a dislocation network pinned at the interface was found to be the most efficient mechanism for strain relief. A detailed description of the dislocation core is given, and the related electronic properties are discussed for the most stable geometry: we found interface states localized in the gap that may be a source of failure of electronic devices

Advances in Technologies for Highly Active Omega-3 Fatty Acids from Krill Oil: Clinical Applications

Euphausia superba, commonly known as krill, is a small marine crustacean from the Antarctic Ocean that plays an important role in the marine ecosystem, serving as feed for most fish. It is a known source of highly bioavailable omega-3 polyunsaturated fatty acids (eicosapentaenoic acid and docosahexaenoic acid). In preclinical studies, krill oil showed metabolic, anti-inflammatory, neuroprotective and chemo preventive effects, while in clinical trials it showed significant metabolic, vascular and ergogenic actions. Solvent extraction is the most conventional method to obtain krill oil. However, different solvents must be used to extract all lipids from krill because of the diversity of the polarities of the lipid compounds in the biomass. This review aims to provide an overview of the chemical composition, bioavailability and bioaccessibility of krill oil, as well as the mechanisms of action, classic and non-conventional extraction techniques, health benefits and current applications of this marine crustacean

High rejection stacked single-layer graphene membranes for water treatment

Nowadays, the production of pure water from saltwater and wastewater is one of the most challenging issues. Polymeric materials represent, at the moment, the best solution for membranes technology but new materials with improved functionalities are desirable to overcome the typical limitations of polymers. In this work, graphene membranes with superior filtration properties are fabricated by stacking up to three graphene layers on a porous support and exploiting the intrinsic nanopores of graphene to filter diclofenac (drug), and methylene blue (dye). The rejection improves increasing the number of the stacked graphene layers, with the best results obtained with three graphene layers. Mass diffusion properties depend on the size of the probe molecule, consistently with the existence of intrinsic nanometer-sized pores within graphene. From the results of an in depth transmission electron microscopy analysis and molecular dynamics simulations it is inferred that graphene stacking results in a decrease of effective membrane pore sizes to about 13 Å diameter which corresponds to 97% rejection for diclofenac and methylene blue after one hour filtration

Postmortem Electrical Conductivity Changes of Dicentrarchus labrax Skeletal Muscle: Root Mean Square (RMS) Parameter in Estimating Time since Death

Electric impedance spectroscopy techniques have been widely employed to study basic biological processes, and recently explored to estimate postmortem interval (PMI). However, the most-relevant parameter to approximate PMI has not been recognized so far. This study investigated electrical conductivity changes in muscle of 18 sea bass specimens, maintained at different room temperatures (15.0◦C; 20.0◦C; 25.0◦C), during a 24 h postmortem period using an oscilloscope coupled with a signal generator, as innovative technology. The root mean square (RMS) was selected among all measured parameters, and recorded every 15 min for 24 h after death. The RMS(t) time series for each animal were collected and statistically analyzed using MATLAB®. A similar trend in RMS values was observed in all animals over the 24 h study period. After a short period, during which the RMS signal decreased, an increasing trend of the signal was recorded for all fish until it reached a peak. Subsequently, the RMS value gradually decreased over time. A strong linear correlation was observed among the time series, confirming that the above time-behaviour holds for all animals. The time at which maximum value is reached strongly depended on the room temperature during the experiments, ranging from 6 h in fish kept at 25.0◦C to 14 h in animals kept at 15.0◦C. The use of the oscilloscope has proven to be a promising technology in the study of electrical muscle properties during the early postmortem interval, with the advantage of being a fast, non-destructive, and inexpensive method, although more studies will be needed to validate this technology before moving to real-time field investigations