Synthesis and Numerical Simulation for Organic Light-Emitting Materials

• Main Authors: Wu, Sheng-Yu, 武昇佑
• Other Authors: Chang, Shu-Mei
• Format: Others
• Language: zh-TW
• Published: 2004
• Online Access: http://ndltd.ncl.edu.tw/handle/27246846269658274972

碩士 === 國立臺北科技大學 === 有機高分子研究所 === 92 === In the first part of this dissertation, two soluble PPV derived polymers, BDMO-PPV [poly 2,5-bis(3,7-dimethyloctyl)-1,4-phenylene vinylene] and MEH-PPV [poly 2-methoxy-5-(2’ethyl-hexyloxyl)-1,4-phenylene vinylene] have been synthesized. The effect of the base and monomer injection conditions on the formation of polymer has been investigated. The result shows that BDMO-PPV with longer alkyl side-chains than MEH-PPV gave less gel formation during polymerization. The experiment shows a better polymerization occurred with the addition sequence of monomer slowly dropped into base. In the second part, molecular simulation program was applied to calculate the physical properties of light-emitting materials. Fluorescent polymer MEH-PPV and small molecules, such as 2-(2-Hydroxyphenyl)benzothiazole (HBT), 2-(3-hydroxy-naphthalene)benzothiazole (HNBT), 2-(2-hydroxypyridine)benzothiazole (HPBT) have been chosen as models. The simulation methods are applying Castep module for simulating UV/Vis absorption spectra, VAMP module for simulating electrostatic potential map, DMol3 module for simulating band gap. In the case of polymer MEH-PPV, the simulation method is choosing 5 monomer units and 2 polymer chains as a simulation unit and applying Discover module for simulating the minimum energy model. The result of simulations shows a fair match with the experimental data.