Datasets on the elastic and mechanical properties of hydroxyapatite: A first principle investigation, experiments, and pedagogical perspective.

The purpose of this data article is to report the quantum mechanical analysis by generalized gradient approximation (GGA) exchange-correlation functional using density functional theory (DFT). The predictions were based on the elastic constants and mechanical properties of stoichiometric hydroxyapatite (HAp) crystal. The elastic stiffness constants in hexagonal symmetry were obtained by fitting the Hookes' law for the energy-strain and stress-stain relations. Some of the theoretical datasets were compared to measured mechanical properties of produced HAp pellets obtained through micro and nanoindentation experiments. The datasets show considerable anisotropy in the stress-strain behaviour and are discussed in the context of the mechanical properties of HAp which are useful for tissue engineering. We also provide a pedagogical snapshot on the use of the datasets herein to teach and interpret DFT based atomistic simulations in a typical blended online teaching set-up for engineering students using a new pedagogy, CACPLA (Communicate, Active, Collaborate, Practice, Learning and Assessment).

Ternary Metal Chalcogenide Heterostructure (AgInS2-TiO2) Nanocomposites for Visible Light Photocatalytic Applications.

Hybrid nanoarchitectures of AgInS2 and TiO2 photocatalysts were prepared by using a modified sol-gel method. The experimental results reveal that these nanocomposites display enhanced visible light absorption and effective charge carrier separation compared to their pristine parent samples (AgInS2 or TiO2). 0.5 wt % AgInS2 loading was found to be the optimum concentration for photocatalytic applications. More than 95% of doxycycline degradation was achieved within 180 min of solar light illumination. Similarly, the dopant concentrations at lower values (<2 wt %) exhibited 300 times higher H2 generation rate under visible light irradiation compared to AgInS2 and TiO2. The microbial strains (Escherichia coli and Staphylococcus aureus) exhibited a 99.999% reduction within half an hour of simulated solar light illumination. The computational investigation was employed to understand the structural, electronic, and the dielectric properties of AgInS2 and TiO2 composites. The improved photocatalytic results are explained as a result of the decreased rate of exciton recombination. The current investigation opens up new insights into the use of novel ternary heterostructure nanocomposites for improved visible light activity.

Solar Cell Materials by Design: Hybrid Pyroxene Corner-Sharing VO4 Tetrahedral Chains.

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. In recent years, some of these hybrid materials-especially lead-based halide perovskites-have been successfully used for the development of highly efficient solar cells. The large variety of possible hybrid materials has inspired the search for other organic-inorganic frameworks that may exhibit enhanced performance over conventional lead halide perovskites. In this study, a new class of low-dimensional hybrid oxides for photovoltaic applications was developed by using electronic structure calculations in combination with analysis from existing materials databases, with a focus on vanadium oxide pyroxenes (tetrahedron-based frameworks), mainly due to their high stability and nontoxicity. Pyroxenes were screened with different cations [A] and detailed computational studies of their structural, electronic, optical and transport properties were performed. Low-dimensional hybrid vanadate pyroxenes [A]VO3 (with molecular cations [A] and corner-sharing VO4 tetrahedral chains) were found to satisfy all physical requirements needed to develop an efficient solar cell (a band gap of 1.0-1.7 eV, strong light absorption and good electron-transport properties).

Persistent current and Drude weight of one-dimensional interacting fermions on imperfect ring from current lattice density functional theory.

We perform a numerical study of interacting one-dimensional Hubbard rings with a single impurity potential and pierced by a magnetic flux. Our calculations are carried out at the level of current lattice density functional theory (CLDFT) for the Hubbard model and compared to known results obtained in the thermodynamical limit from the Bethe ansatz. In particular, we investigate the effects of disorder and Coulomb interaction on the persistent current (PC) and the Drude weight. It is found that CLDFT is able to accurately describe qualitative and quantitative features of these ground state properties in the presence of disorder and electronic interaction. When the impurity potential is switched off, the CLDFT approach describes well the velocity of the Luttinger liquid excitations as a function of both interaction strength and electron filling. Then, when the impurity scattering potential is finite, we find the PC to vanish as [Formula: see text] for large L and independent on the strength of the scattering potential, in good agreement with Luttinger liquid theory.

Spin transport properties of triarylamine-based nanowires.

Triarylamine-derivatives can self-assemble upon light irradiation in one-dimensional nanowires with remarkable hole transport properties. We use a combination of density functional theory and Monte Carlo simulations to predict the nanowires spin-diffusion length. The orbital nature of the nanowires valence band, namely a singlet π-like band localised on N, suggests that hyperfine coupling may be weak and that spin-orbit interaction is the primary source of intrinsic spin relaxation. Thus, we construct a model where the spin-orbit interaction mixes the spins of the valence band with that of three degenerate lower valence bands of sp(2) nature. The model includes also electron-phonon interaction with a single longitudinal mode. We find a room temperature spin-diffusion length of the order of 100 nm, which increases to 300 nm at 200 K. Our results indicate that triarylamine-based nanowires are attractive organic semiconductors for spintronics applications.

First principles study of the structural, electronic, and transport properties of triarylamine-based nanowires.

We investigate with state of the art density functional theory the structural, electronic, and transport properties of a class of recently synthesized nanostructures based on triarylamine derivatives. First, we consider the single molecule precursors in the gas phase and calculate their static properties, namely (i) the geometrical structure of the neutral and cationic ions, (ii) the electronic structure of the frontier molecular orbitals, and (iii) the ionization potential, hole extraction potential, and internal reorganization energy. This initial study does not evidence any direct correlation between the properties of the individual molecules and their tendency to self-assembly. Subsequently, we investigate the charge transport characteristics of the triarylamine derivatives nanowires, by using Marcus theory. For one derivative we further construct an effective Hamiltonian including intermolecular vibrations and evaluate the mobility from the Kubo formula implemented with Monte Carlo sampling. These two methods, valid respectively in the sequential hopping and polaronic band limit, give us values for the room-temperature mobility in the range 0.1-12 cm(2)/Vs. Such estimate confirms the superior transport properties of triarylamine-based nanowires, and make them an attracting materials platform for organic electronics.