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Z Shuai

Publications and source records attributed to Z Shuai.

14 recordsLinked to original sources

Electron transport in self-assembled polymer molecular junctions.

A molecular junction of a poly(p-phenyleneethynylene)s derivative with thioacetate end groups (TA-PPE) was fabricated by self-assembling. Nanogap electrodes made by electroplating technique was used to couple thiol end groups of TA-PPE molecules. Room temperature current-voltage characteristics of the molecular junction exhibited highly periodic, repeatable, and identical stepwise features. First-principles calculations suggest that one possibility for the equidistant step is due to the opening of different conducting channels that corresponds to the unoccupied molecular orbitals of the polymer in the junction. It is interesting to see that an 18 nm long polymer is of quantized electronic structures and behaves like a quantum transport device.

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Optical properties of singly charged conjugated oligomers: a coupled-cluster equation of motion study.

We have implemented a coupled-cluster equation of motion approach combined with the intermediate neglect of differential overlap parametrization and applied it to study the excited states and optical absorptions in positively and negatively charged conjugated oligomers. The method is found to be both reliable and efficient. The theoretical results are in very good agreement with experiments and confirm that there appear two subgap absorption peaks upon polaron formation. Interestingly, the relative intensities of the polaron-induced subgap absorptions can be related to the extent of the lattice geometry relaxations.

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Singlet-triplet splitting of geminate electron-hole pairs in conjugated polymers.

The singlet-triplet splitting of geminate polaron pairs in a ladder-type conjugated polymer has been studied by the thermally stimulated luminescence technique. The energy gap separating the singlet and triplet states of the geminate pairs is measured to be in the range of 3-6 meV, depending on the polymer morphology. The results of correlated quantum-chemical calculations on a long ladder-type oligomer are fully consistent with the observed values of the geminate polaron pair singlet-triplet gap. Such low splitting values have important implications for the spin-dependent exciton formation in conjugated polymers.

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Singlet and triplet exciton formation rates in conjugated polymer light-emitting diodes

By applying a molecular orbital perturbation approach, we calculate the formation rates for singlet and triplet molecular excitons associated with intermolecular charge-transfer processes. It is found that the interchain bond-charge correlation has a strong influence on the relative probabilities for generating singlet and triplet excitons. Most importantly, application of our approach to a model system for poly-(paraphenylenevinylene) shows that the ratio between the electroluminescence and photoluminescence quantum yields generally exceeds the 25% spin-degeneracy statistical limit.

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A wuantitative structure-property relationship study of the glass transition temperature of OLED materials.

Organic light-emitting-diodes (OLED) materials possess great potential applications. Stability and efficiency are the two major factors to be improved toward commercialization, especially the thermal stability, because in the working device, the organic molecular materials can have high temperature. One of the most important factors, which influences the stability, is the glass transition temperature (T(g)). We employed a QSPR (quantitative structure-properties relationship) approach to establish a theoretical model to predict the glass transition temperatures of organic molecular materials. A six-parameter correlation with the squared correlation coefficient R(2) = 0.9270 and the average absolute error 8.5 K was developed for a diverse set of 73 OLED materials. All descriptors were derived solely from the chemical structures of the organic compounds. A satisfactory average absolute error of 17.9 K for a test set of 15 OLED materials makes the model very useful for the prediction of the unknown OLED materials.

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