Structure–Property Relationships of Precisely Chlorinated Thiophene-Substituted Acceptors

Systematic investigation of three nonfullerene acceptors, BTIC-4Cl-T, BTIC-4Cl-TCl-γ, and BTIC-4Cl-TCl-b, with or without a chlorine substituent at the γ/b-position of the side chain thiophene ring, reveals that molecular planarity, stacking structure, and photovoltaic performance of the compounds are dependent on the position of the chlorine substituent. Of the materials using thiophenes in conjugated side chains, BTIC-4Cl-T shows a relatively lower open-circuit voltage of 0.81 V, decreased current density, leading to an efficiency of only 10.86%. BTIC-4Cl-TCl-γ with chlorine at the γ-position of the conjugated thiophene shows a 3D network structure, a greatly increased current density, and an efficiency of 14.35%. BTIC-4Cl-TCl-b, with a chlorine atom in b-position, is found to have been reformed to a quasi-3D network, in which electron hopping can be efficiently realized in adjacently positioned, linearly arranged molecules due to S···S interactions. With this quasi-3D network, BTIC-4Cl-TCl-b promotes the open-circuit voltage up to 0.86 V and has the highest efficiency (15.65%) among the three acceptors. These results prove that chlorination is an effective strategy to improve photovoltaic performance and highlights the decisive relationship between structural regulation and molecular arrangement. It also provides a good starting point for the exploration and design of next generation high-performance materials.     

Oxide Thermoelectric Materials: A Structure–Property Relationship

Recent demand for thermoelectric materials for power harvesting from automobile and industrial waste heat requires oxide materials because of their potential advantages over intermetallic alloys in terms of chemical and thermal stability at high temperatures. Achievement of thermoelectric figure of merit equivalent to unity (ZT ≈ 1) for transition-metal oxides necessitates a second look at the fundamental theory on the basis of the structure–property relationship giving rise to electron correlation accompanied by spin fluctuation. Promising transition-metal oxides based on wide-bandgap semiconductors, perovskite and layered oxides have been studied as potential candidate n- and p-type materials. This paper reviews the correlation between the crystal structure and thermoelectric properties of transition-metal oxides. The crystal-site-dependent electronic configuration and spin degeneracy to control the thermopower and electron–phonon interaction leading to polaron hopping to control electrical conductivity is discussed. Crystal structure tailoring leading to phonon scattering at interfaces and nanograin domains to achieve low thermal conductivity is also highlighted.     

Studies and Application of Characteristics of Absorbing Materials

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Structure of the Energy Spectrum of Holes in IV–VI Materials from a Different Viewpoint

Semiconductors - A twofold decrease in the hole concentration for all PbTe〈NaTe〉 samples at 77–450 K and the same effect attained at 77 K and upon heavy doping due only to the...     

MoxWx–1S2 Nanotubes for Advanced Field Emission Application

Transition metal dichalcogenide (TMDC) nanotubes complement the field of low-dimensional materials with their quasi-1D morphology and a wide set of intriguing properties. By introducing different transition metals into the crystal structure, their properties can be tailored for specific purpose and applications. Herein, the characterization and a subsequent preparation of single-nanotube field emission devices of Mo_xW_x-1S₂ nanotubes prepared via the chemical vapor transport reaction is presented. Energy-dispersive X-ray spectroscopy, Raman spectroscopy, and X-ray diffraction  indicate that the molybdenum and tungsten atoms are randomly distributed within the crystal structure and that the material is highly crystalline. High resolution transmission electron microscopy  and electron diffraction (ED) patterns further corroborate these findings. A detailed analysis of the ED patterns from an eight-layer nanotube reveal that the nanotubes grow in the 2H structure, with each shell consists of one bilayer. The work function of the nanotubes is comparable to that of pure MoS₂ and lower of pure WS₂ NTs, making them ideal candidates for field emission applications. Two devices with different geometrical setup are prepared and tested as field emitters, showing promising results for single nanotube field emission applications.     

An Application of Searching-in-Tables Algorithm into Fuzzy Backing-up Truck Systems

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Electronic Structure of Four-Element Clathrates of the Ba–Zn–Si–Ge System

The results of calculations of the electronic structure of four-component crystals based on silicon and germanium are reported. The calculations are performed by the method of linearized augmented plane waves. Analysis of the results of calculation makes it possible to determine the dependence of the crystals’ properties on the relation between the numbers of silicon and germanium atoms in the elementary cell and also on the positions of substituting zinc atoms.     

Structure–Property Correlations in CoFe–SiO2 Nanogranular Films Utilizing x-Ray Photoelectron Spectroscopy and Small-Angle Scattering Techniques

A quantitative structure–property correlation study of thin films consisting of CoFe nanoparticles embedded in SiO₂ is presented, comparing film microstructure and chemistry with measured magnetic properties. SiO₂ was fully percolated for all films with > ~50% SiO₂ by volume, and decreasing CoFe-nanoparticle size and separation with increasing SiO₂ resulted in a transition to superparamagnetic behavior. Partial oxidation of transition-metal elements is observed by x-ray photoelectron spectroscopy, and evidence for interparticle magnetic interactions can be resolved in soft x-ray resonant small-angle scattering experiments, highlighting the need for additional detailed and quantitative studies in this class of soft magnetic materials.     

Advanced Engineering for Cathode in Lithium–Oxygen Batteries: Flexible 3D Hierarchical Porous Architecture Design and Its Functional Modification

Modern technology constantly requires smaller, more efficient lithium–oxygen batteries (LOBs). To meet this need, a chemical vapor deposition (CVD) method is used to create an innovative cathode design with both a hierarchical porous nanostructure and a 3D flexible macroscopical morphology. This method employs architectural optimization to further improve cathodic ORR and OER performance via heteroatom doping, surface-sprouted carbon nanofibers (CNFs) grafting, and boundary exposing. The cathode consists of a 3D hierarchical porous graphene foam (PGF), along with RuO₂ nanoparticles impregnated and nitrogen doped CNFs (RuO₂@NCNFs), where the PGF serves as a structural support and cathodic current collector, and the RuO₂@NCNFs work as a superior bi-functional catalyst. The cathode delivers an outstanding discharge capacity of 8440 mAh g_cathode⁻¹ while maintaining a recharge plateau at ≈4.0 V, and can cycle for over 700 rounds without obvious degeneration under a fixed capacity. Notably, this free-standing cathode can be directly used in LOBs without the need for additional substrates or current collectors. Therefore, the current densities and capacities herein are calculated based on the total weight of the cathodes. These results demonstrate the RuO₂@NCNFs-PGF cathode's remarkable potential for LOB applications, and this rational cathodic structure may be extended to other highly efficient catalyst applications.     

Structure and Optical Properties of Chalcogenide Glassy As–Ge–Te Semiconductor

Semiconductors - The structure and optical properties of a chalcogenide glassy As–Ge–Te semiconductor film are studied by X-ray diffraction analysis, Raman spectroscopy, and optical...     

Structure and Optical Properties of Chalcogenide Glassy Semiconductors of the As–Ge–Se System

Semiconductors - The types of structural elements and chemical bonds forming an amorphous matrix of chalcogenide glassy semiconductors of the As–Ge–Se system and changes occurring in...     

Effect of Nonlinearity of the Phonon Spectrum on the Thermal Conductivity of Nanostructured Materials Based on Bi–Sb–Te

A theoretical investigation of the lattice thermal conductivity of nanostructured materials based on Bi–Sb–Te is presented. The calculations were based on relaxation time approximation and took into account both the real phonon spectra, obtained from first-principles by use of density functional theory, and the anisotropy of phonon relaxation time. Phonon relaxation time data were determined from experimental values of the lattice thermal conductivity. The decrease of the thermal conductivity caused by the nanostructure was compared with results from calculations based on the linear Debye approach. Estimation showed that phonon boundary scattering can lead to a 55% decrease of thermal conductivity for a grain size of ~20 nm in the Debye approximation. Taking the nonlinearity of the acoustic phonon spectrum into account leads to a 20% larger decrease of the thermal conductivity because of boundary scattering. The reason is that consideration of the real phonon spectrum increases the relative contribution to thermal conductivity of acoustic phonons with low frequencies that are scattered more strongly at nanograin boundaries. Similarly, estimation of lattice thermal conductivity reduction as a result of phonon scattering by nanoinclusions gave an 8% larger decrease when the real phonon spectrum was used rather than the linear Debye approximation. For such a substantial decrease of lattice thermal conductivity, the effect of the optical phonons was estimated; it was shown that optical phonons can reduce the change of thermal conductivity as a result of grain boundary scattering by no more than 10%. Finally, the minimum lattice thermal conductivity was estimated to be 0.07 W/m K because of acoustic modes (0.09 W/m K in the Debye approach) and 0.14 W/m K when the contribution of optical modes was also taken into consideration.     

Discovery of III–V Semiconductors: Physical Properties and Application

Semiconductors - This overview is devoted to the discovery, development of the technology, and investigation of III–V semiconductors performed at the Ioffe Institute, where the first steps in...     

Application of the hybrid Hopkins–Abbe method in full-chip OPC

The hybrid Hopkins–Abbe method is presented and shown to resolve the problem of the traditional Hopkins theory, namely the requirement for constant mask diffraction efficiencies. Simulation of electromagnetic scattering from the mask that takes into account the oblique angles of incidence from the illumination is performed by application of the domain decomposition method that is extended for offaxis illumination. Examples of 45 nm and 32 nm lines and spaces through pitch and through focus are presented to demonstrate the validity and accuracy of the hybrid Hopkins–Abbe method. The results obtained are in excellent agreement with a rigorous and independent (third party) simulator.     

Peculiarities of the Properties of III–V Semiconductors in a Multigrain Structure

The systematized results of studies of the properties of InAs, InSb, and GaAs semiconductors in a multigrain structure based on measurement and analysis of the current–voltage and spectral characteristics are presented. It is established that electron emission and injection are determined by the localization effects of states in the bulk and surface region of submicron grains. The phenomena of current limitation and lowfield emission characteristic of quantum dots are revealed and studied. The results can be used in studies and in the development of multigrain structures for gas and optical sensors, detectors, and emitters of infrared and terahertz ranges.     

Synthesized Structure of Amplitude—sampled FBG by Simple Inverse FT Technology and Its Application

Using the simple inverse Fourier transformation(FT), the index modulation structure with the sampled period for the sampled fiber Bragg gratings was designed. In this method, the enable channels are operated at identical wavelength while the unable channels are almost suppressed completely. The enable and unable channels can be established based on the applications. This technique is very useful to design the optical devices such as optical add and drop multiplexers (OADMs), and interleavers with dispersion and dispersion slope compensation.     

Grain Boundaries in Cu(In,Ga)Se2: A Review of Composition–Electronic Property Relationships by Atom Probe Tomography and Correlative Microscopy

Cu(In,Ga)Se₂ thin-film solar cells have attracted significant research interest in recent decades due to their high efficiency in converting solar energy into electricity for enabling a sustainable future. Although the Cu(In,Ga)Se₂ absorber can be grown as a single crystal, its polycrystalline form is dominating the market not only due to its lower costs, but also due to its unexpectedly higher cell efficiency. However, this absorber contains a high fraction of grain boundaries. These are structural defects where deep-trap states can be localized leading to an increase in recombination activity. This controversy is mirrored in the existing literature studies where two main contradictory believes exist: 1) to be crucial grain boundaries in Cu(In,Ga)Se₂ absorber are anomalous, being benign in terms of cell performance, and 2) grain boundaries are regions characterized by an increased recombination activity leading to deteriorated cell performance. Therefore, the present review tackles this issue from a novel perspective unraveling correlations between chemical composition of grain boundaries and their corresponding electronic properties. It is shown that features such as Cu depletion/In enrichment, segregation of 1-2at.% of alkali dopants, and passivation by a wide-bandgap or type inversion at grain boundaries are crucial ingredients for low open-circuit voltage loss and, hence, for superior cell performance.     

Simulation of Thermoelectric Materials Densification during Spark Plasma Sintering with the Example of Ge–Si

Semiconductors - The densification of a thermoelectric material based on p-type Ge–Si during spark plasma sintering is simulated. The simulation uses the finite-element method within the...