The implementation of a wide range of high-efficiency solar cell concepts is based on nanostructures with configuration-tunable optoelectronic properties. On the other hand, effective nano-optical light-trapping concepts enable the use of ultra-thin absorber architectures. In both cases, the local density of electronic and optical states deviates strongly from that of a homogeneous bulk material. At the same time, nonlocal and coherent phenomena like tunneling or ballistic transport become increasingly relevant. As a consequence, the semiclassical, diffusive bulk picture may no longer be appropriate to describe the physics of such devices. In this review, we provide a quantum-kinetic perspective on photovoltaic device operation that reaches beyond the limits of the standard simulation models for bulk solar cells. Deviations from bulk physics are assessed in ultra-thin film and nanostructure-based solar cell architectures by comparing predictions of semiclassical models with those of a more fundamental description based on nonequilibrium quantum statistical mechanics.

Organic–inorganic halide perovskite solar cells (OIHPSCs) offer a fantastic opportunity to harness solar energy in a low cost and efficient way. This ambition for commercialization has been greatly encouraged by the surge in device performance from 3.8% in 2009 to the state-of-the-art 22.7%. For high device performance, tailoring the interfacial properties is demonstrated essentially important. Being in a molecular scale, the self-assembly monolayers (SAMs) are proved a facile but effective tool for interface modification. And lots of studies have demonstrated that SAMs have a variety of positive effects for perovskite solar cells, including mediating the morphology, improving energy level alignment, passivating trap states, etc. In this mini review, we give an insightful summary on the recent application of SAMs in OIHPSCs, analyze the mechanisms to improve device performance, and provide guidance to SAM-boosted perovskite solar cells for high performance and practical application. Finally, a landscape is depicted for future application of SAMs in perovskite solar cells.

We present an ab initio study of dopant–dopant interactions in beryllium-doped InGaAs. We consider defect formation energies of various interstitial and substitutional defects and their combinations. We find that all substitutional–substitutional interactions could be neglected. On the other hand, interactions involving an interstitial defect are significant. Specially, interstitial Be is stabilized by about 0.9/1.0 eV in the presence of one/two BeGa substitutionals. Ga interstitial is also substantially stabilized by Be substitutionals. Two Be interstitials can form a metastable Be–Be–Ga complex with a dissociation energy of 0.26 eV/Be. Therefore, interstitial defects and defect–defect interactions should be considered in accurate models of Be-doped InGaAs. We suggest that In and Ga should be treated as separate atoms and not lumped into a single effective group III element, as has been done before. We identified dopant-centred states which indicate the presence of other charge states at finite temperatures, specifically, the presence of Beint +1 (as opposed to Beint +2 at 0 K).

Integration of the III–V material systems on Si is an enabling technology for achieving high efficiency heterojunction Si-based photovoltaic devices. Gallium phosphide (GaP) offers numerous potential electrical, optical, and material advantages over amorphous silicon (a-Si) for the realization of several heterojunction solar cell designs. In this paper, details are given for the growth, fabrication, and characterization of different n-GaP/n-Si heterojunction solar cells to explore the effect of GaP as a carrier-selective contact. The cell performance is promising with high Si bulk lifetime (∼2.2 ms at the injection level of 1015 cm−3) and an open-circuit voltage of 618 mV and an efficiency of 13.1% in this new solar cell design. In addition to GaP as an electron-selective contact, MoOx was successfully implemented as a hole-selective contact in the n-GaP/n-Si heterojunction solar cell, increasing efficiency to 14.1% by improving the short wavelength response. The Si bulk lifetime is maintained during growth of GaP on Si by two different approaches and their effects on GaP/Si solar cell performance are also presented.

Ceramic fiber–matrix composites (CFMCs) are exciting materials for engineering applications in extreme environments. By integrating ceramic fibers within a ceramic matrix, CFMCs allow an intrinsically brittle material to exhibit sufficient structural toughness for use in gas turbines and nuclear reactors. Chemical stability under high temperature and irradiation coupled with high specific strength make these materials unique and increasingly popular in extreme settings. This paper first offers a review of the importance and growing body of research on fiber–matrix interfaces as they relate to composite toughening mechanisms. Second, micropillar compression is explored experimentally as a high-fidelity method for extracting interface properties compared with traditional fiber push-out testing. Three significant interface properties that govern composite toughening were extracted. For a 50-nm-pyrolytic carbon interface, the following were observed: a fracture energy release rate of ∼2.5 J/m2, an internal friction coefficient of 0.25 ± 0.04, and a debond shear strength of 266 ± 24 MPa. This research supports micromechanical evaluations as a unique bridge between theoretical physics models for microcrack propagation and empirically driven finite element models for bulk CFMCs.

Microstructural patterns resulting from self-organization are responsible for phase transitions and property changes in many materials maintained far from the thermodynamic equilibrium. Understanding the origin and the selection of possible spatiotemporal patterns for dissipative systems, i.e., systems for which the energy is not conserved, is a major theme of research opening doors to many technological applications ranging from plasmonics to metamaterials. Almost forty years after Turing’s seminal paper on patterning, progress on modeling instabilities leading to pattern formation has been achieved. The first part of this work demonstrates that main field approaches succeeded in capturing the underlying physics responsible for the formation of radiation-induced spatiotemporal patterns experimentally observed. The second part of the text highlights the interest of the phase field method, a self-consistent mean field approach, to discuss the evolution of these patterns in a universal picture neglecting specific aspects of radiation-induced dynamics.

Hematite films deposited by plasma-enhanced chemical vapor deposition of iron pentacarbonyl [Fe(CO)5] in an oxygen plasma were modified by postdeposition (i) oxygen plasma treatment and (ii) short annealing treatments to reduce the defects and to modify the (sub)surface states and consequently the photoelectrochemical properties. The oxygen plasma treatment resulted in the increase of particle size and augmented surface roughening by densification of grains. Moreover, it induced saturated surface states with reactive oxygen species (O−, OH−), evident in the X-ray photoelectron spectroscopy (XPS). Under standard illumination (1.5 AM; 100 mW/cm2; 150 W xenon lamp), when compared to the pristine hematite coating (0.696 mA/cm2 at 1.23 V versus RHE and 0.74 Vonset) the oxygen plasma-treated films showed severe deterioration in photocurrent density of 0.035 mA/cm2 and an anodic shift in the onset potential (1.10 Vonset) due to oxygen rich surface. In a second set of experiments, the oxygen plasma-treated hematite films were briefly annealed (10 min at 750 °C) and the signals of Fe 2p and O 1s recovered to higher binding energies, indicating the formation of oxygen vacancies. In addition, a superior photocurrent density value of max. 1.306 mA/cm2 at 1.23 V versus RHE to that of the pristine hematite photoanode with 0.74 Vonset was obtained. Transient absorption spectroscopy further elucidated that the oxygen plasma-induced electron trap states acting as recombination centers that are unfavorable for photoelectrochemical activity. The alteration in Fe:O stoichiometry and thus photocurrent density are corroborated by determination of water oxidation rates in annealed (7.1 s−1) and oxygen plasma treated (2.5 s−1) samples.

To investigate the effects of adding Au nanoparticles (AuNPs) to TiO2 films on the crystallization, phase transformation, and photocatalysis, films of both TiO2 and TiO2 embedded with AuNPs (Au–TiO2) with various characteristics were prepared by using the dip-coating method with preheating and post-heating treatments. The AuNPs acted as anatase nucleation agents and crystallized a lot of small anatase crystals with sizes of tens of nanometers, which suppressed the growth of anatase crystals that are large enough for them to transform into rutile crystals, resulting in repression of the transformation from anatase into rutile. The AuNPs affected the progress of the photocatalytic and adsorption reactions, resulting in improved photocatalytic activity. Of all the films we tested, the Au–TiO2 film preheated at 400 °C and post-heated at 400 °C (AT400-400), which consisted of small anatase crystals with high covalent character and high crystallinity, contained dispersed AuNPs with the smallest average crystallite size and showed the highest photocatalytic activity. This high activity resulted from the high reaction rate constants for adsorption and photocatalysis.

Si nanoparticles and multi-walled carbon nanotubes (MWNTs) were combined using the simple, inexpensive, and scalable approach involving ultrasonication and positive-pressure filtration to generate binder-free freestanding flexible Si–MWNT (Si–MW) composite paper anodes for Li-ion batteries. Through controlling the Si/carbon nanotube (CNT) weight ratio, the composite with 3:2 Si/CNT ratio exhibited the optimal balance between the high capacity of SiNPs and high conductivity and structural stabilization quality of MWNTs, leading to high rate capability as well as specific capacity and cyclability surpassing the conventional slurry-cast SiNP electrode using binder and current collector and other complicated freestanding Si/carbon composite designs. After 100 cycles, our electrode retained a capacity of 1170 mA h/g at 100 mA/g and 750 mA h/g at 500 mA/g. Moreover, a different electrolyte composition enabled a reversible capacity of 1300 mA h/g at 100 mA/g after 100 cycles. The freestanding feature of our electrodes is promising for enhanced energy density of Li-ion cells.

First principles was carried out studying the properties of (Ti, Nb)C compounds based on density functional theory. The integration of mechanical behavior, electronic structures, and thermodynamic properties can be optimized by mediating the concentration of the titanium alloying element. The results revealed that these transition metal compounds were stable with the negative formation energy. Nb0.5Ti0.5C (29.15 GPa) demonstrated the largest hardness characterized by moduli (B, G) because of the stable shell configuration. NbC exhibited the strongest anisotropy from the universal anisotropic index (AU) and three-dimensional surface contours. TixNb1−xC compounds displayed relatively strong stress responses along the [001], [110], and [111] directions. Due to the weakening p–d bonding, the ideal tensile strength gradually decreased with the increasing titanium concentration. The electronic structures revealed that the bonding characteristics of the (Ti, Nb)C compounds were a mixture of metallic and covalent bonds. On the other hand, NbC and TiC exhibited a minimum (740.55 K) and maximum (919.29 K) Debye temperature, indicating the stronger metalic bonds of NbC and covalent bonds of TiC.

The combined effect of B2 phase transfer and grain boundary character on mechanical properties of the Fe–6.5 wt% Si alloy was investigated. The microstructures and textures of the Fe–6.5 wt% Si alloy under four cooling modes were characterized by X-ray diffraction, transmission electron microscope, and electron backscattered diffraction. The results reveal that the maximum nano-hardness value (8.9 GPa) results from the two-step air-cooling sample, while for the two-step water-cooling sample, the minimum value (5.3 GPa) is achieved. The transformation of the B2 phase affected by the water-cooling process is a critical factor in obtaining the lower APB energy and eliminating the brittlenes. A large fraction of the coincidence site lattice boundaries that formed on the sheet experienced the two-step water-cooling process due to a uniform and sharp γ-fiber recrystallization texture comprising the {111} 〈110〉 and {111} 〈112〉 components, which enhances resistance to intercrystalline effect and improves mechanical properties in comparison with the two-step air-cooling process.