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Photocatalysis, a promising solution to environmental challenges, relies on the generation and utilization of photogenerated charge carriers within photocatalysts. However, the recombination of these carriers often limits efficiency. Heterostructures, especially Cu2O/TiO2, have emerged as effective solutions to enhance charge separation. This study systematically explores the effect of interfacial morphologies on the band bending within Cu2O/TiO2anatase heterostructures by employing density functional theory. Through this study, eight distinct interfaces are identified and analyzed, revealing a consistent staggered-type band alignment. Despite variations in band edge positions, systematic charge transfer from Cu2O to TiO2is observed across all interfaces. The proposed band bending configurations would suggest enhanced charge separation and photocatalytic activity under ultraviolet illumination due to a Z-scheme configuration. This theoretical investigation provides valuable insights into the interplay between interfacial morphology, band bending, and charge transfer for advancing the understanding of fundamental electronic mechanisms in heterostructures.

The Africa Capacity-Building Initiative is a Royal Society programme funded by the former UK Department for International Development to develop collaborative research between scientists in sub-Saharan Africa and the UK. Initially, four institutions were involved in the Chem4Energy consortium: Cardiff University in the UK and three African partners, the Kwame Nkrumah University of Science and Technology, Ghana, the University of Namibia and the University of Botswana, soon also including the Botswana International University of Science and Technology. The Chem4Energy research programme focused on ‘New materials for a sustainable energy future: linking computation with experiment’, aiming to deploy the synergy between state-of-the-art computational and experimental techniques to design and optimize new catalysts and semiconductor materials for renewable energy applications, based on materials that are abundant and readily available in African countries. The Chem4Energy consortium has achieved ambitious research goals, graduated seven PhD students and delivered a high-quality cross-disciplinary training programme in materials science and simulation techniques relevant to renewable energy applications. Since 2021, the extended consortium, including North-West University and the Centre for High-Performance Computing in South Africa, has remained active through an annual Chem4Energy conference series, with the sixth meeting taking place in Namibia in April 2025.

A theoretical study of the electronic structure and optical response of three copper oxides (Cu2O, Cu4O3, and CuO) in the crystalline state is performed using an all-electron perturbative method based on time-dependent density functional theory. We use hybrid density functional theory to account reliably for the direct and indirect semiconducting nature of these materials, as well as for their magnetic ground state. We consider both global and range-separated standard functionals with empirical Hartree–Fock exchange fractions (B3LYP and HSE06) and functionals in which the fraction of Hartree–Fock exchange is determined from a self-consistent procedure, which requires the calculation of the static dielectric constant in the linear-response approximation. Hybrid exchange is found to be essential to reproduce the experimentally observed optical response of the three oxides. The excited-state calculations yield excellent agreement with experiment for the first optically allowed electronic transitions (with excitonic character) of Cu2O. For Cu4O3, an exciton with a small binding energy can be associated with experimentally observed optical features. In CuO, only one dipole allowed transition is found to contribute to the low-energy region of the optical spectrum.

CdS, characterized by its comparatively narrow energy band gap (∼2.4 eV), is an appropriate material for prospective use as a photoanode in photoelectrochemical water splitting. Regrettably, it encounters several obstacles for practical and large-scale applications, including issues such as bulk carrier recombination and diminished conductivity. Here, we have tried to address these challenges by fabricating a novel photoelectrode (ZnO/CdS) composed of one-dimensional ZnO nanorods (NRs) decorated with two-dimensional CdS nanosheets (NSs). A facile two-step chemical method comprising electrodeposition along with chemical bath deposition is employed to synthesize the ZnO NRs, CdS NSs, and ZnO/CdS nanostructures. The prepared nanostructures have been investigated by UV–visible absorption spectroscopy, X-ray diffraction, Raman spectroscopy, transmission electron microscopy (TEM), and scanning electron microscopy. The fabricated ZnO/CdS nanostructures have shown enhanced photoelectrochemical properties due to the improvement of the semiconductor junction surface area and thereby enhanced visible light absorption. The incorporation of CdS NSs has been further found to promote the rate of the charge separation and transfer process. Subsequently, the fabricated ZnO/CdS photoelectrodes achieved a photocurrent conversion efficiency 3 times higher than that of a planar ZnO NR photoanode and showed excellent performance under visible light irradiation. The highest applied bias photon-to-current conversion efficiency (% ABPE) of about ∼0.63% has been obtained for the sample with thicker CdS NSs on ZnO NRs with a photocurrent density of ∼1.87 mA/cm2under AM 1.5 G illumination. The newly synthesized nanostructures further demonstrate that the full photovoltaic capacity of nanomaterials is yet to be exhausted.

This paper presents the experimental determination of the dependence of emissivity of brass on surface roughness and temperature. The investigation was conducted using the infrared thermographic technique on brass alloy C27200 workpieces with different degrees of surface roughness, during the continuous cooling process. The results obtained showed that the emissivity of the chosen brass alloy increases with greater surface roughness and decreases during the cooling process, its value ranging from 0.07 to 0.19. It was concluded that surface roughness has a greater influence on the increase of the emissivity at higher temperatures, which can be seen in the three-dimensional infrared images. Multiple regression analysis confirmed a strong correlation between the examined parameters and the emissivity, and an original multiple regression model was determined.

Well designed and optimized epitaxial heterostructures lie at the foundation of materials development for photovoltaic, photocatalytic, and photoelectrochemistry applications. Heterostructure materials offer tunable control over charge separation and transport at the same time preventing recombination of photogenerated excitations at the interface. Thus, it is of paramount importance that a detailed understanding is developed as the basis for further optimization strategies and design. Oxides of copper are nontoxic, low cost, abundant materials with a straightforward and stable manufacturing process. However, in individual applications, they suffer from inefficient charge transport of photogenerated carriers. Hence, in this work, we investigate the role of the interface between epitaxially aligned CuO and Cu2O to explore the potential benefits of such an architecture for more efficient electron and hole transfer. The CuO/Cu2O heterojunction nature, stability, bonding mechanism, interface dipole, electronic structure, and band bending were rationalized using hybrid density functional theory calculations. New electronic states are identified at the interface itself, which are originating neither from lattice mismatch nor strained Cu–O bonds. They form as a result of a change in coordination environment of CuO surface Cu2+cations and an electron transfer across the interface Cu1+–O bond. The first process creates occupied defect-like electronic states above the valence band, while the second leaves hole states below the conduction band. These are constitutional to the interface and are highly likely to contribute to recombination effects competing with the improved charged separation from the suitable band bending and alignment and thus would limit the expected output photocurrent and photovoltage. Finally, a favorable effect of interstitial oxygen defects has been shown to allow for band gap tunability at the interface but only to the point of the integral geometrical contact limit of the heterostructure itself.

A little-studied p-type ternary oxide semiconductor, copper(I) tungstate (Cu2WO4), was assessed by a combined theoretical/experimental approach. A detailed computational study was performed to solve the long-standing debate on the space group of Cu2WO4, which was determined to be triclinic P1. Cu2WO4was synthesized by a time-efficient, arc-melting method, and the crystalline reddish particulate product showed broad-band absorption in the UV–visible spectral region, thermal stability up to ∼260 °C, and cathodic photoelectrochemical activity. Controlled thermal oxidation of copper from the Cu(I) to Cu(II) oxidation state showed that the crystal lattice could accommodate Cu2+cations up to ∼260 °C, beyond which the compound was converted to CuO and CuWO4. This process was monitored by powder X-ray diffraction and X-ray photoelectron spectroscopy. The electronic band structure of Cu2WO4was contrasted with that of the Cu(II) counterpart, CuWO4using spin-polarized density functional theory (DFT). Finally, the compound Cu2WO4was determined to have a high-lying (negative potential) conduction band edge underlining its promise for driving energetic photoredox reactions.

In the development of robots and machine tools, in addition to conventional and serial structures, parallel mechanism-based kinematic structures have been used over a longer period of time. Aside from a number of advantages, the irregular shape and relatively small dimensions of the workspace formed by parallel mechanisms rank among the major weaknesses of their application. Accordingly, this fact has to be taken into consideration in the process of designing parallel mechanism-based robots or machine tools. This paper describes the categorization of criteria for the conceptual design of parallel mechanism-based robots or machine tools, resulting from workspace analysis as well as the procedure of their defining. Furthermore, it also presents the designing methodology that was implemented into the program for the creation of a robot or machine tool space model and the optimization of the resulting solution. For verification of the criteria and the programme suite, three common (conceptually different) mechanisms with a similar mechanical structure and kinematic characteristics were used.