J. Shi

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.

High performance organic sensitizers based on 11,12-bis(hexyloxy) dibenzo[a,c]phenazine for dye-sensitized solar cells

Three new metal-free organic sensitizers containing 11,12-bis(hexyloxy) dibenzo[a,c]phenazine (BPz) units were synthesized and used for dye-sensitized solar cells (DSSCs). The broad absorption spectra indicate that the light harvesting abilities were enhanced by the introduction of the BPz unit in the π-conjugated space, which can also cause an anti-aggregation effect and the suppression of charge recombination. Among these sensitizers, LI-39 showed the best photovoltaic performance: a short-circuit photocurrent density (Jsc) of 14.40 mA cm−2, an open-circuit photovoltage (Voc) of 0.74 V, and a fill factor (ff) of 0.67, corresponding to an overall conversion efficiency of 7.18% under standard global AM 1.5 solar light conditions. The result shows that the organic sensitizers based on this bulky fused aromatic rings as well as the auxiliary acceptor are the promising candidates for improvement of the performance of DSSCs.

Novel pyrrole-based dyes for dye-sensitized solar cells: From rod-shape to “H” type

A series of “H” type dye sensitizers with pyrrole as the conjugated bridge were synthesized, in which two pieces of N-arylpyrrole-based organic dye moieties were linked together through various aromatic rings. Interestingly, the introduced aromatic isolation group not only gave a new possibility to modify the construction structure, but also controlled the topological structure of the resultant dyes in some degree. As a result, their performance could be adjusted, and the configuration of “H”-type could suppress the aggregations on the TiO2 surface. The performance of the DSCs based on these dyes as the sensitizers demonstrated that the structure of these dyes was beneficial to the devices, and the conversion efficiency of the solar cell based on dye LI-22 with carbazole as the isolation group was as high as 5.22%.

New Indole-Based Metal-Free Organic Dyes for Dye-Sensitized Solar Cells

Two indole-based organic dyes were conveniently prepared and well characterized. The triphenylamine or carbazole moieties were bonded to the indole group acting as a potential electron donor, which can tune the HOMO and LUMO levels of the resultant dye, and another triphenylamine or carbazole group was linked to the pyrrole ring on the nitrogen atom, which was expected to suppress the aggregation of the dye in the solid state to some degree. These two dyes were utilized as dye sensitizers in dye-sensitized solar cells and demonstrated efficient photon-to-electron conversion properties.

Enhanced thermoelectric performance of graphene nanoribbons

The thermoelectric properties of a series of armchair and zigzag graphene nanoribbons with narrow width are examined using nonequilibrium Green function method and molecular dynamics simulations. It is found that these nanoribbons are rather stable when the edge atoms are passivated by hydrogen and those with armchair edges exhibit much better thermoelectric performance than their zigzag counterparts. Moreover, the corresponding ZT value increases with decreasing ribbon width. By optimizing the doping level, a room temperature ZT of 6.0 can be achieved for the narrowest armchair nanoribbon. The significantly enhanced ZT value makes armchair graphene nanoribbon a promising candidate for thermoelectric applications.

MoS2 nanoribbons as promising thermoelectric materials

The thermoelectric properties of MoS2 armchair nanoribbons with different width are studied by using first-principles calculations and Boltzmann transport theory, where the relaxation time is predicted from deformation potential theory. Due to the dangling bonds at the armchair edge, there is obvious structure reconstruction of the nanoribbons which plays an important role in governing the electronic and transport properties. The investigated armchair nanoribbons are found to be semiconducting with indirect gaps, which exhibit interesting width-dependent oscillation behavior. The smaller gap of nanoribbon with width N = 4 (Here, N represents the number of dimer lines or zigzag chains across the ribbon width) leads to a much larger electrical conductivity at 300 K, which outweighs the relatively larger electronic thermal conductivity when compared with those of N = 5, 6. As a result, the ZT values can be optimized to 3.4 (p-type) and 2.5 (n-type) at room temperature, which significantly exceed the performance of most laboratory results reported in the literature.

New triphenylamine-based sensitizers bearing double anchoring units for dye-sensitized solar cells

Two organic sensitizers (LI-33 and LI-34) with double anchoring units were synthesized and utilized for dye sensitized solar cells (DSSCs), which contained thiophene or vinyl thiophene as π-bridge. The introduction of double anchoring units can change their absorption spectra and energy levels in a large degree, thus, the better light-harvesting ability and the convenient electron transfer along the whole molecule can be obtained. The solar cell based on LI-34 exhibited a broad incident photon-to-current conversion efficiency (IPCE) spectrum and high conversion efficiency (η=6.05%) with coadsorbent CDCA.

Enhanced thermoelectric performance of a quintuple layer of Bi2Te3

The electronic structure of a quintuple layer (QL) of Bi2Te3 is calculated using the first-principles pseudopotential method. It is found that the band gap of an isolated QL is considerably larger than that of bulk Bi2Te3. The electronic transport of the QL is, then, evaluated using the semiclassical Boltzmann theory within the relaxation time approximation. By fitting the energy surface from first-principles calculations, a suitable Morse potential is constructed and used to predicate the lattice thermal conductivity via equilibrium molecular dynamics simulations. By optimizing the carrier concentration of the system, the ZT of Bi2Te3 QL can be enhanced to a relatively high value. Moreover, the ZT value exhibits strong temperature dependence and can reach as high as 2.0 at 800 K. This value can be further increased to 2.2 by the substitution of Bi atoms with Sb atoms, giving nominal formula of (Bi0.25Sb0.75)2Te3. The significantly enhanced ZT value makes QL a very appealing candidate for thermoelectric a...

Enzyme responsive bioprobes based on the mechanism of aggregation- induced emission

Enzymes play an indispensable role in maintaining normal life activities. The abnormalities of content and activity in specific enzymes are usually associated with the occurrence and the development of major diseases. Correspondingly, fluorescent bioprobes with distinctive sensing mechanisms and different functionalities have attracted growing attention as convenient tools for optical probing and monitoring the activity of enzymes. Ideally and excitedly, the recently emerged luminogens with an aggregation-induced emission (AIE) feature could perfectly overcome the aggregation-caused quenching (ACQ) effect of conventional bioprobes. Based on the fantastic characteristics of AIE luminogens (AIEgens), specific enzyme bioprobes have been designed through integration with recognition units, demonstrating many advantages including low background interference, a high signal-to-noise ratio (SNR), and superior photostability. In this review, by presenting some typical examples, we summarize the working principle and structural design of specific AIEgen-based bioprobes that are triggered by enzymes and discuss their great potential in biomedical applications, with the aim to promote the future research of fluorescent bioprobes involving enzymes.

Effects of van der Waals interactions and quasiparticle corrections on the electronic and transport properties of Bi 2 Te 3

We present a theoretical study of the structural, electronic, and transport properties of bulk