Search results for "0912 Materials Engineering"
showing 8 items of 8 documents
Structural control of mixed ionic and electronic transport in conducting polymers
2016
Poly(3,4-ethylenedioxythiophene) doped with poly(styrenesulfonate), PEDOT:PSS, has been utilized for over two decades as a stable, solution-processable hole conductor. While its hole transport properties have been the subject of intense investigation, recent work has turned to PEDOT:PSS as a mixed ionic/electronic conductor in applications including bioelectronics, energy storage and management, and soft robotics. Conducting polymers can efficiently transport both holes and ions when sufficiently hydrated, however, little is known about the role of morphology on mixed conduction. Here, we show that bulk ionic and electronic mobilities are simultaneously affected by processing-induced change…
Electric control of the spin Hall effect by intervalley transitions
2013
Controlling spin-related material properties by electronic means is a key step towards future spintronic technologies. The spin Hall effect (SHE) has become increasingly important for generating, detecting and using spin currents, but its strength-quantified in terms of the SHE angle-is ultimately fixed by the magnitude of the spin-orbit coupling (SOC) present for any given material system. However, if the electrons generating the SHE can be controlled by populating different areas (valleys) of the electronic structure with different SOC characteristic the SHE angle can be tuned directly within a single sample. Here we report the manipulation of the SHE in bulk GaAs at room temperature by m…
Wannier90 as a community code: new features and applications
2019
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representing these Bloch states. In the past few years the development of Wannier90 has transitioned to a community-driven model; this has resulted in a number of new developments that have been recently released in Wannier90 v3.0. In this article we describe these new functionalities, that include the implementation of new features for wannierisation and disentanglement (symmetry-adapted Wannier functions, selectively-localised Wannier functions, s…
Ligand engineering in Cu(ii) paddle wheel metal–organic frameworks for enhanced semiconductivity
2020
We report the electronic structure of two metal-organic frameworks (MOFs) with copper paddle wheel nodes connected by a N2(C2H4)3 (DABCO) ligand with accessible nitrogen lone pairs. The coordination is predicted, from first-principles density functional theory, to enable electronic pathways that could facilitate charge carrier mobility. Calculated frontier crystal orbitals indicate extended electronic communication in DMOF-1, but not in MOF-649. This feature is confirmed by bandstructure calculations and effective masses of the valence band egde. We explain the origin of the frontier orbitals of both MOFs based on the energy and symmetry alignment of the underlying building blocks. The effe…
Interfacial Self-Assembly to Spatially Organize Graphene Oxide Into Hierarchical and Bioactive Structures
2020
Multicomponent self-assembly holds great promise for the generation of complex and functional biomaterials with hierarchical microstructure. Here, we describe the use of supramolecular co-assembly between an elastin-like recombinamer (ELR5) and a peptide amphiphile (PA) to organize graphene oxide (GO) flakes into bioactive structures across multiple scales. The process takes advantage of a reaction—diffusion mechanism to enable the incorporation and spatial organization of GO within multiple ELR5/PA layers. Scanning electron microscopy (SEM), transmission electron microscopy (TEM), and ImageJ software were used to demonstrate the hierarchical organization of GO flakes within the ELR5/PA lay…
Benchmarking of strength models for unidirectional composites under longitudinal tension
2018
© 2018 Elsevier Ltd Several modelling approaches are available in the literature to predict longitudinal tensile failure of fibre-reinforced polymers. However, a systematic, blind and unbiased comparison between the predictions from the different models and against experimental data has never been performed. This paper presents a benchmarking exercise performed for three different models from the literature: (i) an analytical hierarchical scaling law for composite fibre bundles, (ii) direct numerical simulations of composite fibre bundles, and (iii) a multiscale finite-element simulation method. The results show that there are significant discrepancies between the predictions of the differe…
Bandgap lowering in mixed alloys of Cs2Ag(SbxBi1−x)Br6 double perovskite thin films
2020
Halide double perovskites have gained significant attention, owing to their composition of low-toxicity elements, stability in air and long charge-carrier lifetimes. However, most double perovskites, including Cs2AgBiBr6, have wide bandgaps, which limit photo conversion efficiencies. The bandgap can be reduced through hallowing with Sb3+, but Sb-rich alloys are difficult to synthesise due to the high formation energy of Cs2AgSbBr6, which itself has a wide bandgap. We develop a solution-based route to synthesis phase-pure Cs2Ag(SbxBi1-x)Br6 thin films, with the mixing parameter x continuous varying over the entire composition range. We reveal that the mixed alloys (x between 0.5 and 0.9) dem…
On the high-pressure phase stability and elastic properties ofβ-titanium alloys
2017
We have studied the compressibility and stability of different β-titanium alloys at high pressure, including binary Ti–Mo, Ti–24Nb–4Zr–8Sn (Ti2448) and Ti–36Nb–2Ta–0.3O (gum metal). We observed stability of the β phase in these alloys to 40 GPa, well into the ω phase region in the P–T diagram of pure titanium. Gum metal was pressurised above 70 GPa and forms a phase with a crystal structure similar to the η phase of pure Ti. The bulk moduli determined for the different alloys range from 97 ± 3 GPa (Ti2448) to 124 ± 6 GPa (Ti–16.8Mo–0.13O).