Multiscale Investigation of the Structural, Electrical and Photoluminescence Properties of MoS2 Obtained by MoO3 Sulfurization

In this paper, we report a multiscale investigation of the compositional, morphological, structural, electrical, and optical emission properties of 2H-MoS2 obtained by sulfurization at 800◦C of very thin MoO3 films (with thickness ranging from ~2.8 nm to ~4.2 nm) on a SiO2/Si substrate. XPS analyses confirmed that the sulfurization was very effective in the reduction of the oxide to MoS2, with only a small percentage of residual MoO3 present in the final film. High-resolution TEM/STEM analyses revealed the formation of few (i.e., 2–3 layers) of MoS2 nearly aligned with the SiO2 surface in the case of the thinnest (~2.8 nm) MoO3 film, whereas multilayers of MoS2 partially standing up with respect to the substrate were observed for the ~4.2 nm one. Such different configurations indicate the prevalence of different mechanisms (i.e., vapour-solid surface reaction or S diffusion within the film) as a function of the thickness. The uniform thickness distribution of the few-layer and multilayer MoS2 was confirmed by Raman mapping. Furthermore, the correlative plot of the characteristic A1g-E2g Raman modes revealed a compressive strain (ε ≈ −0.78 ± 0.18%) and the coexistence of n-and p-type doped areas in the few-layer MoS2 on SiO2, where the p-type doping is probably due to the presence of residual MoO3 . Nanoscale resolution current mapping by C-AFM showed local inhomogeneities in the conductivity of the few-layer MoS2, which are well correlated to the lateral changes in the strain detected by Raman. Finally, characteristic spectroscopic signatures of the defects/disorder in MoS2 films produced by sulfurization were identified by a comparative analysis of Raman and photoluminescence (PL) spectra with CVD grown MoS2 flakes

Multiscale Investigation of the Structural, Electrical and Photoluminescence Properties of MoS2 Obtained by MoO3 Sulfurization

In this paper, we report a multiscale investigation of the compositional, morphological, structural, electrical, and optical emission properties of 2H-MoS(2) obtained by sulfurization at 800 °C of very thin MoO(3) films (with thickness ranging from ~2.8 nm to ~4.2 nm) on a SiO(2)/Si substrate. XPS analyses confirmed that the sulfurization was very effective in the reduction of the oxide to MoS(2,) with only a small percentage of residual MoO(3) present in the final film. High-resolution TEM/STEM analyses revealed the formation of few (i.e., 2–3 layers) of MoS(2) nearly aligned with the SiO(2) surface in the case of the thinnest (~2.8 nm) MoO(3) film, whereas multilayers of MoS(2) partially standing up with respect to the substrate were observed for the ~4.2 nm one. Such different configurations indicate the prevalence of different mechanisms (i.e., vapour-solid surface reaction or S diffusion within the film) as a function of the thickness. The uniform thickness distribution of the few-layer and multilayer MoS(2) was confirmed by Raman mapping. Furthermore, the correlative plot of the characteristic A(1g)-E(2g) Raman modes revealed a compressive strain (ε ≈ −0.78 ± 0.18%) and the coexistence of n- and p-type doped areas in the few-layer MoS(2) on SiO(2), where the p-type doping is probably due to the presence of residual MoO(3). Nanoscale resolution current mapping by C-AFM showed local inhomogeneities in the conductivity of the few-layer MoS(2), which are well correlated to the lateral changes in the strain detected by Raman. Finally, characteristic spectroscopic signatures of the defects/disorder in MoS(2) films produced by sulfurization were identified by a comparative analysis of Raman and photoluminescence (PL) spectra with CVD grown MoS(2) flakes

AI is a viable alternative to high throughput screening: a 318-target study

: High throughput screening (HTS) is routinely used to identify bioactive small molecules. This requires physical compounds, which limits coverage of accessible chemical space. Computational approaches combined with vast on-demand chemical libraries can access far greater chemical space, provided that the predictive accuracy is sufficient to identify useful molecules. Through the largest and most diverse virtual HTS campaign reported to date, comprising 318 individual projects, we demonstrate that our AtomNet® convolutional neural network successfully finds novel hits across every major therapeutic area and protein class. We address historical limitations of computational screening by demonstrating success for target proteins without known binders, high-quality X-ray crystal structures, or manual cherry-picking of compounds. We show that the molecules selected by the AtomNet® model are novel drug-like scaffolds rather than minor modifications to known bioactive compounds. Our empirical results suggest that computational methods can substantially replace HTS as the first step of small-molecule drug discovery

Nitrogen-doped carbon dots embedded in a SiO2 monolith for solid-state fluorescent detection of Cu2+ ions

We describe the simple fabrication of SiO2 sol-gel monoliths embedding highly luminescent carbon nanodots (CDs) sensitive to metal ions. The pristine CDs we synthesize display an intense dual emission consisting in two fluorescence bands in the green and violet region, and we demonstrate that this photoluminescence is substantially unchanged when the dots are incorporated in the SiO2 matrix. The emission of these CDs is quenched by interactions with Cu2+ ions, which can be used to detect these ions with a detection limit of 1 μM. The chromophores remain accessible to diffusing Cu2+ ions even after embedding CDs in the sol-gel monolith, where their detection capabilities are preserved. Such a result provides the proof-of-principle of a new sensing scheme, where CDs are exploited as active sensing centers of metal transition ions within a solid-state device. The different interaction mechanisms of CDs with copper, in liquid and solid phase, are analyzed in detail and discussed in terms of different accessibility of their chromophores when the dots are incorporated in the SiO2 matrix

Amorphous hydrogenated carbon (a-C:H) depositions on polyoxymethylene: Substrate influence on the characteristics of the developing coatings

After oxygen plasma treatment polyoxymethylene (POM) material was exposed to acetylene plasma to progressively deposit two different types of amorphous hydrogenated carbon (a-C:H) films. Radio frequency plasma-enhanced chemical vapor deposition (RF-PECVD) was used to generate both plasma processes. The surface morphology of the coated samples has been investigated by atomic force microscopy (AFM) and their chemical composition by Diffusive Reflectance Infrared Fourier Transform (DRIFT) and Raman spectroscopy. Results revealed the absence of a solid interlayer formation between the a-C:H films and POM. The in sequence exposure of oxygen and acetylene plasma on POM substrate prevents a sufficient intermixing between both materials. Furthermore, it is proven that the a-C:H network developed on POM is remarkably different compared to identically deposited films on high-density polyethylene (HDPE) and polyethylene terephthalate (PET). This demonstrates that the different plastic substrates together with the diverse effects of both plasma exposures on them can strongly affect the resulting structure of the coating

Morphological and Chemical Evolution of Gradually Deposited Diamond-Like Carbon Films on Polyethylene Terephthalate: From Subplantation Processes to Structural Reorganization by Intrinsic Stress Release Phenomena

Diamond-like carbon (DLC) films on polyethylene terephthalate (PET) are nowadays intensively studied composites due to their excellent gas barrier properties and biocompatibility. Despite their applicative features being highly explored, the interface properties and structural film evolution of DLC coatings on PET during deposition processes are still sparsely investigated. In this study two different types of DLC films were gradually deposited on PET by radio frequency plasma-enhanced chemical vapor deposition (RF-PECVD) using acetylene plasma. The surface morphology of the deposited samples has been analyzed by atomic force microscopy (AFM). Their chemical composition was investigated by diffusive reflectance infrared Fourier transform (DRIFT) and Raman spectroscopy analysis and the surface wettability by contact angle measurements. Subplantation processes and interface effects are revealed through the morphological and chemical analysis of both types. During plasma deposition processes the increasing carbon load causes the rise of intrinsic film stress. It is proven that stress release phenomena cause the transition between polymer-like to a more cross-linked DLC network by folding dehydrogenated chains into closed 6-fold rings. These findings significantly lead to an enhanced understanding in DLC film growth mechanism by RF-PECVD processes

Multitechnique Analysis of the Hydration in Three Different Copper Paddle-Wheel Metal-Organic Frameworks

The structural instability in a humid environment of the majority of metal-organic frameworks (MOFs) is a challenging obstacle for their industrial-scale development. Recently, two water-resistant MOFs have been synthetized, STAM-1 and STAM-17-OEt. They both contain copper paddle wheels, like the well-known water-sensitive HKUST-1, but different organic linkers. The crystal lattice of both the MOFs undergoes a phase transition upon interaction with water molecules. Their unusual flexibility allows the controlled breaking of some interpaddle wheel Cu-O interactions in the so-called crumple zones, with a mechanism called hemilability, which is considered to have a crucial role for the stability toward water. In this work, we present a detailed investigation on the different effects of water exposure on the local and long-range structures of HKUST-1, STAM-1, and STAM-17-OEt. Electron paramagnetic resonance (EPR) spectroscopy has allowed us to characterize the different phases occurring during hydration of each MOF. In particular, we have identified and portrayed the moment of the adsorption of the first water molecule on each copper ion and shown that such soft hydration lead to a similar reversible evolution in all of the three MOFs. This aspect unveiled that the bulk water stability of the MOFs studied is unimportant at this early stage, whereas with a higher degree of hydration (more than few hours in our experimental conditions), we observe the three MOFs embarked on different paths, here carefully described. The evolution of HKUST-1 is not reversible because of its well-known tendency to hydrolysis, but, in contrast, we proved the reversibility of the water effects in STAM-1 and STAM-17-OEt even at the atomic scale level. Furthermore, for the first time, we report a Raman characterization of both STAM-1 and STAM-17-OEt, for each phase of the hydration. The data also include X-ray diffraction, nuclear magnetic resonance measurements, and Brunauer-Emmett-Teller surface area calculations of all the samples.</p

Graphitization effects induced by thermal treatments of 4H-SiC

4H-SiC is one of the most promising indirect wide-bandgap (3.3 eV) semiconductor for power devices used in the emerging area of high-voltage and high-temperature electronics as well as space and radiation harsh environments applications. The wide diffusion of devices in SiC is related to the high quality of the crystals, both for substrates and epitaxial layers. In this work, we performed thermal treatments in Argon atmosphere at temperatures below 2000°C with the aim to study the thermal stability of substrates of 4H-SiC. The wafer substrates were characterized by micro-Raman spectroscopy, Atomic Force Microscopy and Electrostatic Force Microscopy. The thermal treatments induced inhomogeneity of the wafer surface due to a graphitization process starting from 1600°C