Jianhong Wei

Phosphorene nanoribbon as a promising candidate for thermoelectric applications

In this work, the electronic properties of phosphorene nanoribbons with different width and edge configurations are studied by using density functional theory. It is found that the armchair phosphorene nanoribbons are semiconducting while the zigzag nanoribbons are metallic. The band gaps of armchair nanoribbons decrease monotonically with increasing ribbon width. By passivating the edge phosphorus atoms with hydrogen, the zigzag series also become semiconducting, while the armchair series exhibit a larger band gap than their pristine counterpart. The electronic transport properties of these phosphorene nanoribbons are then investigated using Boltzmann theory and relaxation time approximation. We find that all the semiconducting nanoribbons exhibit very large values of Seebeck coefficient and can be further enhanced by hydrogen passivation at the edge. Taking pristine armchair nanoribbons and hydrogen-passivated zigzag naoribbons with width N = 7, 8, 9 as examples, we calculate the lattice thermal conductivity with the help of phonon Boltzmann transport equation and evaluate the width-dependent thermoelectric performance. Due to significantly enhanced Seebeck coefficient and decreased thermal conductivity, we find that at least one type of phosphorene nanoribbons can be optimized to exhibit very high figure of merit (ZT values) at room temperature, which suggests their appealing thermoelectric applications.

Polypyrrole-Decorated Ag-TiO2 Nanofibers Exhibiting Enhanced Photocatalytic Activity under Visible-Light Illumination

In this work, a novel photocatalyst, polypyrrole (PPy)-decorated Ag-TiO2 nanofibers (PPy-Ag-TiO2) with core-shell structure, was successfully synthesized using an electrospinning technique, followed by a surfactant-directed in situ chemical polymerization method. The results show that a PPy layer was formed on the surface of Ag-TiO2 nanofiber, which is beneficial for protecting Ag nanoparticles from being oxidized. Meanwhile, the PPy-Ag-TiO2 system exhibits remarkable light absorption in the visible region and high photocurrent. Among them, the 1%-PPy-Ag-TiO2 sample shows the highest photoactivity, which is far exceeds that of the single- and two-component systems. This result may be due to the synergistic effect of Ag, PPy, and TiO2 nanostructures in the ternary system.

Mo + C Codoped TiO 2 Using Thermal Oxidation for Enhancing Photocatalytic Activity

The photocatalytic activity of TiO(2) is enhanced mainly through heightening absorption of UV-vis light and improving the separation efficiency of photoinduced electrons and holes. The recent new theoretical research revealed that the TiO(2) codoped with Mo + C is considered to be an optimal doping system. On the basis of this theory, the Mo + C codoped TiO(2) powders were first experimentally synthesized by thermal oxidizing a mixture of TiC and MoO(3) powders in the air. The XRD patterns and the XPS survey spectrum showed that carbon (C) acted as a Ti-O-C band structure and molybdenum (Mo) existed as Mo(6+) in anatase TiO(2). The Mo+C codoped TiO(2) had a 32 nm red shift of the spectrum onset compared with pure anatase TiO(2), and its band gap was reduced from 3.20 to 2.97 eV. The photocurrent of the Mo + C codoped TiO(2) was about 4 times as high as that of pure anatase TiO(2), and its photocatalytic activity on decomposition of methylene blue was enhanced.

High performance of polyimide/CaCu3Ti4O12@Ag hybrid films with enhanced dielectric permittivity and low dielectric loss

This work reports the excellent dielectric properties of polyimide (PI) embedded with CaCu3Ti4O12(CCTO)/Ag nanoparticles (CCTO@Ag). By functionalizing the surface of CCTO nanoparticles with Ag coating, the dielectric permittivity of PI/CCTO@Ag composites is significantly increased to 103 (100 Hz) at 3 vol% filler loading. The enhancement of dielectric permittivity is attributed to the increment of conductivity of the interlayer between CCTO and PI by Ag, which enhances the space charge polarization and Maxwell–Wagner–Sillars (MWS) effect. The experimental results fit well with percolation theory. Moreover, the low loss (0.018 at 100 Hz) achieved is attributed to the blockage of charge transfer by insulating polyimide chains. It is shown that the electrical field distortion is significantly improved by decorating the surface of CCTO nanoparticles with Ag using Comsol Multiphysics. This plays an important role in the enhancement of the dielectric properties.

Quick and facile preparation of visible light-driven TiO2 photocatalyst with high absorption and photocatalytic activity.

Self-doping TiO2 has recently attracted considerable attention for its high photocatalytic activity under visible-light irradiation. However, the literature reported synthetic methods until now were very time-consuming. In this study, we establish a quick and facile method for obtaining self-doping TiO2 with the use of directly treated commercial P25 at a desired temperature for only 5 min through spark plasma sintering technology. With the using of this method, the modified P25 samples exhibit significantly high photoelectric and photocatalytic performance. Furthermore, the sample prepared at 600°C exhibits the optimum catalytic activity. The photodegradation and H2 evolution rates of this samples are significantly higher than those of unmodified P25 sample under visible-light irradiation. The physical origin of the visible-light absorption for the modified P25 samples is investigated in detail according to their structural, optical, and electronic properties. This work will provide a quick and facile method for the large-scale synthesis of visible-light driven photocatalyst for practical applications.

Electrospun nanofibers of p-type BiFeO3/n-type TiO2 hetero-junctions with enhanced visible-light photocatalytic activity

One-dimensional BiFeO3/TiO2 heterostructure nanofibers with high visible-light photocatalytic activity have been successfully obtained via a facile hydrothermal process followed by an electrospinning technique. The results show that the BiFeO3/TiO2 nanofibers are as long as dozens of micrometers with the diameters of about 100–300 nm, where BiFeO3 nanoparticles are surrounded by anatase-type TiO2 nanocrystals. Compared with the corresponding pure BiFeO3 nanoparticles, and TiO2 nanofibers, the as-prepared BiFeO3/TiO2 nanofibers exhibit a markedly enhanced photocatalytic activity in the degradation of methyl blue under visible light irradiation. The enhanced photocatalytic activity is attributed to the formed p–n heterojunction between BiFeO3 and TiO2, which results in synergistic enhancement. Notably, the BiFeO3/TiO2 nanofibers could be easily recycled without the decrease in the photocatalytic activity because of their one-dimensional nanostructural property. With their high degradation efficiency and fine recyclability, the BiFeO3/TiO2 heterostructure nanofibers will have wide application in photodegradation of various organic pollutants.

Enhanced dielectric performance of three phase percolative composites based on thermoplastic-ceramic composites and surface modified carbon nanotube

Three-phase composites were prepared by embedding CaCu3Ti4O12(CCTO) nanoparticles and Multiwalled Carbon Nanotube (MWNT) into polyimide (PI) matrix via in-situ polymerization. The dependences of electric and dielectric properties of the resultant composites on volume fractions of filler and frequency were investigated. The dielectric permittivity of PI/CCTO-surface modified MWNT (MWNT-S) composite reached as high as 252 at 100 Hz at 0.1 vol. % filler (MWNT-S), which is about 63 times higher than that of pure PI. Also the dielectric loss is only 0.02 at 100 Hz. The results are in good agreement with the percolation theory. It is shown that embedding high aspect ratio MWNT-S in PI/CCTO composites is an effective means to enhance the dielectric permittivity and reduce the percolation threshold. The dielectric properties of the composites will meet the practical requirements for the application in high dielectric constant capacitors and high energy density materials.

Predicting the optimized thermoelectric performance of MgAgSb

Using first-principles method and Boltzmann theory, we provide an accurate prediction of the electronic band structure and thermoelectric transport properties of alpha-MgAgSb. Our calculations demonstrate that only when an appropriate exchange-correlation functional is chosen can we correctly reproduce the semiconducting nature of this compound. By fine tuning the carrier concentration, the thermoelectric performance of alpha-MgAgSb can be significantly optimized, which exhibits a strong temperature dependence and gives a maximum ZT value of 1.7 at 550 K.

Research Update: Polyimide/CaCu3Ti4O12 nanofiber functional hybrid films with improved dielectric properties

This work reports the excellent dielectric properties of polyimide (PI) embedded with CaCu3Ti4O12 (CCTO) nanofibers. The dielectric behaviors were investigated over a frequency of 100 Hz–1 MHz. It is shown that embedding CCTO nanofibers with high aspect ratio (67) is an effective means to enhance the dielectric permittivity and reduce the percolation threshold. The dielectric permittivity of PI/CCTO nanofiber composites is 85 with 1.5 vol.% loading of filler, also the dielectric loss is only 0.015 at 100 Hz. Monte Carlo simulation was used to investigate the percolation threshold of CCTO nanofibers reinforced polyimide matrix by using excluded volume theory and soft, hard-core models. The results are in good agreement with the percolation theory and the hard-core model can well explain the percolation phenomena in PI/CCTO nanofiber composites. The dielectric properties of the composites will meet the practical requirements for the application in high dielectric constant capacitors and high energy density ...

Thermal conductivities of phosphorene allotropes from first-principles calculations: a comparative study

Phosphorene has attracted tremendous interest recently due to its intriguing electronic properties. However, the thermal transport properties of phosphorene, especially for its allotropes, are still not well-understood. In this work, we calculate the thermal conductivities of five phosphorene allotropes (α-, β-, γ-, δ- and ζ-phase) by using phonon Boltzmann transport theory combined with first-principles calculations. It is found that the α-phosphorene exhibits considerable anisotropic thermal transport, while it is less obvious in the other four phosphorene allotropes. The highest thermal conductivity is found in the β-phosphorene, followed by the δ-, γ- and ζ-phase. The much lower thermal conductivity of the ζ-phase can be attributed to its relatively complex atomic configuration. It is expected that the rich thermal transport properties of phosphorene allotropes can have potential applications in the thermoelectrics and thermal management.