First-principles study of the temperature-induced band renormalization in thermoelectric filled skutterudites.

Band structure characteristics, such as band gap and band dispersion, are fundamental properties of materials. Temperature can affect them because of lattice expansion and phonon-induced atomic vibrations. Here, we apply the recently developed electron-phonon renormalization method to study the temperature effect on the band structures of thermoelectric (TE) filled skutterudites BaCoSb, BaFeSb, and YbFeSb from first-principles.

A Critical Review of Machine Learning Techniques on Thermoelectric Materials.

Thermoelectric (TE) materials can directly convert heat to electricity and vice versa and have broad application potential for solid-state power generation and refrigeration. Over the past few decades, efforts have been made to develop new TE materials with high performance. However, traditional experiments and simulations are expensive and time-consuming, limiting the development of new materials.

Temperature-dependence of the band gap in the all-inorganic perovskite CsPbI from room to high temperatures.

Understanding the micro-mechanism of the temperature dependence of the band gap in all-inorganic perovskites is of great significance for their optoelectronic and photovoltaic applications in various temperature environments. Herein, based on the recently developed electron-phonon renormalization method, the temperature-dependent band gaps of the optoelectronic perovskite CsPbI are studied from 300 K to 750 K (including orthorhombic, tetragonal, and cubic phases). It is found that the temperature-induced structural fluctuation makes the structure of perovskites deviate from the 0 K one, and the corresponding renormalized band gap differs from that at 0 K, especially for the high-temperature cubic phase (, Δ is ∼177 meV at 600 K).

Modulating the Graphitic Domains of Hard Carbons Derived from Mixed Pitch and Resin to Achieve High Rate and Stable Sodium Storage.

Resin derived hard carbons (HCs) generally demonstrate remarkable electrochemical performance for both sodium ion batteries (SIBs) and potassium-ion batteries (KIBs), but their practical applications are hindered by their high price and high temperature pyrolysis (≈1500 °C). Herein, low-cost pitch is coated on the resin surface to compromise the cost, and meanwhile manipulate the microstructure at a relatively low pyrolysis temperature (1000 °C). HC-0.

Fabrication of Iron Pyrite Thin Films and Photovoltaic Devices by Sulfurization in Electrodeposition Method.

Iron pyrite is a cheap, stable, non-toxic, and earth-abundant material that has great potential in the field of photovoltaics. Electrochemical deposition is a low-cost method, which is also suitable for large-scale preparation of iron pyrite solar cells. In this work, we prepared iron pyrite films by electrochemical deposition with thiourea and explored the effect of sulfurization on the synthesis of high-quality iron pyrite films.

Preparation of Modified Fluorographene Oxide with Interlayer Supporting Structure.

Fluorinated graphene (FGi) is easy to agglomerate, after which it turns into a curly and wavy shape, which results in a great decrease in the properties of the resultant composite materials and coatings. In this study, fluorinated graphene oxide (FGO) modified with p-phenylenediamine (PPD) was prepared, but with a view to avoid its agglomeration and retain a sheet-like structure. Through the reaction between PPD and the epoxy groups of FGO, the modified FGO with an amino group (N-PGO) had a larger interlayer d-spacing than FGO.

Preparation and Application of Fluorine-Free Finishing Agent with Excellent Water Repellency for Cotton Fabric.

Water repellent is an important functional finish for cotton fabric. However, cotton fabrics often have poor washing resistance and other performances after actual finishing. In this study, based on the structural characteristics of cotton fiber and durability of water repellent, a cross-linked amino long-chain alkyl polysiloxane (CAHPS) was first prepared, and then reacted with modified silica.

Ionic-liquid-based dispersive liquid-liquid microextraction combined with magnetic solid-phase extraction for the determination of aflatoxins B , B , G , and G in animal feeds by high-performance liquid chromatography with fluorescence detection.

A novel two-step extraction technique combining ionic-liquid-based dispersive liquid-liquid microextraction with magnetic solid-phase extraction was developed for the preconcentration and separation of aflatoxins in animal feedstuffs before high-performance liquid chromatography coupled with fluorescence detection. In this work, ionic liquid 1-octyl-3-methylimidazolium hexafluorophosphate was used as the extractant in dispersive liquid-liquid microextraction, and hydrophobic pelargonic acid modified Fe O magnetic nanoparticles as an efficient adsorbent were applied to retrieve the aflatoxins-containing ionic liquid. Notably, the target of magnetic nanoparticles was the ionic liquid rather than the aflatoxins.

Simultaneous preconcentration of cadmium and chromium(III) in water samples by cloud point extraction and their determination by flame atomic absorption spectrometry.

A sensitive and simple method for flame atomic absorption spectrometry determination of traces of cadmium and chromium(III) species in water samples after preconcentration by cloud point extraction has been developed. A novel complex agent of alizarin complexone with cadmium (Cd) and chromium (Cr(III)) was quantitatively extracted in surface primary alcohol ethoxylate-rich phase at 33 °C. The effects of experimental conditions including pH of sample solution, concentration of chelating agent and salt, equilibration temperature and time, and foreign ions were evaluated in order to enhance sensitivity of the method.

Cloud point extraction-flame atomic absorption spectrometry method for preconcentration and determination of trace cadmium in water samples.

A method based on cloud point extraction (CPE) separation/preconcentration of trace cadmium (Cd) as a prior step to its determination by flame atomic absorption spectrometry has been developed. Cadmium reacted with 8-hydroxyquinoline to form hydrophobic chelates, which were extracted into the micelles of nonionic surfactant oligoethylene glycol monoalkyl ether (Genapol X-080) in an alkaline medium. Octanol was used to depress the cloud point of Genapol X-080 in the extraction process.