![]() ![]() In this work we design a new class of low-dimensional hybrid oxides for photovoltaic applications by using electronic structure calculations in combination with analysis from existing materials databases. The large variety of possible hybrid materials inspired us into the search of other organic-inorganic frameworks, which may exhibit enhanced performance when compared to conventional lead-halide perovskites. In recent years, some of these hybrid materials (especially lead-based halide perovskites) have been successfully used for the development of highly ecient solar cells. more Hybrid organic-inorganic frameworks provide numerous combinations of materials with a wide range of structural and electronic properties, which enable their use in various applications. Hybrid organic-inorganic frameworks provide numerous combinations of materials with a wide range. The stability of BPD SAMs enhances further after electron irradiation due to. The results indicate a stronger mechanical stability of BPD SAMs than the C12 SAMs. The stability of the considered SAMs before and after electron-irradiation is studied using low energy Ar+ cluster depth profiling monitored by recording the X-ray photoelectron spectroscopy (XPS) core level spectra and the UV-photoelectron spectroscopy (UPS) in the valance band range. As a refence, we also study the properties of SAMs of electron saturated 1-dodecanethiol molecules. Here we study the effect of electron irradiation-induced cross-linking on the stability of self-assembled monolayer of aromatic 5,5′-bis(mercaptomethyl)-2,2′-bipyridine on Au (111) single crystal surface. more The stability of the molecular self-assembled monolayers (SAMs) is of vital importance to the performance of the molecular electronics and their integration to the future electronics devices. The stability of the molecular self-assembled monolayers (SAMs) is of vital importance to the per. ![]() Since the change of conductance is one of the main outputs of sensors, our findings will be useful in developing ZnO-based devices for hydrogen storage and detection. Furthermore, the calculated IV-curves have paved the way for estimating the sensitivity and consolidated our results. These characteristics made N-doped ZnO-NRs suitable for high sensitivity and selectivity towards the detection of H2 gas. Whereas, the chemisorption of H2 is associated with a complete dissociation and a formation of donor states in the gap (i.e., it yields n-type doping) and has the ability to enhance the conductivity. The chemisorption of O2 is associated with the breaking of just one π-bond. Selective chemisorption of H2 and O2 molecules are observed on N-doped ZnO-NRs. The results of relaxation show the occurrence of chemisorption to occur only in cases of C- and N-doped samples. Several dopants (e.g., C, N and F) have been tested versus adsorption of H2 molecule and other gas molecules (e.g., N2, O2, H2O, H2S). ![]() more Adsorption and gas-sensing properties of ZnO nano-ribbons (ZnO-NRs) in detecting H2 are investigated using density functional theory (DFT) combined with the non-equilibrium Green's function (NEGF) formalism. Adsorption and gas-sensing properties of ZnO nano-ribbons (ZnO-NRs) in detecting H2 are investiga.
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