有機光電材料之電腦模擬計算與分析－OLED應用

Organic Optoelectronic Materials Studied by Computational Simulation-Application in Organic Light-Emitting Devices

朱達雅(Ta-Ya Chu) ； 何孟寰(Meng-Huan Ho) ； 陳金鑫(Chin H. Chen)

《光學工程》 94期 (2006/06) Pp. 33-37

https://doi.org/10.30011/OE.200606.0005

摘要

有機光電材料可藉由化學合成的方法產生無窮多變的樣式，因此新的材料結構改變也帶來不同的化學特性及其物理性質，如何在創新研發的國際競爭中勝出，光電材料的電腦模擬設計及分析已成為不可或缺的關鍵技術，本文將介紹架構在密度泛函理論的第一原理計算方法如何有效的應用在有機發光二極體材料的模擬設計與電子結構分析。

關鍵字

第一原理計算 ； 密度泛函理論 ； 有機光電材料 ； 有機發光二極體

並列摘要

Organic optoelectronic materials can be produced with near infinite possibilities and designs by chemical synthesis through the boundless imagination and ingenuity of our synthetic organic chemists. These new material structures also bring about interesting and novel chemical characteristics as well as physical properties that are often found useful for the application of organic electroluminescent devices (OLEDs). To be competitive in the global research and technology development environment, computational simulation and analysis as applied to optoelectronic material design can be the key to success in materialization. This paper will describe the principle as well as a number of examples demonstrated in the OLED laboratory of National Chiao Tung University, Hsinchu, Taiwan where Density Functional Theory of first principle computing technology has been successfully employed in the simulation and structural analysis of novel electronic materials designed specifically for a broad range of OLED applications.

並列關鍵字

First principle calculation ； Density Functional Theory DFT ； Organic optoelectric material ； organic light-emitting diodes OLEDs