Organic light-emitting diodes：theoretical understanding of highly efficient materials and development of computational methodology  

作　　者：Zhigang Shuai Qian Peng 

机构地区：[1]MOE Key Laboratory of Organic Optoelectronics and Molecular Engineering,Department of Chemistry,Tsinghua University,Beijing 100084,China [2]CAS Key Laboratory of Organic Solids,Institute of Chemistry,Chinese Academy of Sciences,Beijing100190,China

出　　处：《National Science Review》2017年第2期224-239,共16页国家科学评论（英文版）

基　　金：supported by the National Natural Science Foundation of China(21290190);the National Basic Research Program of China(2013CB834703 and 2015CB655002)

摘　　要：Theoretical understanding of organic light-emitting diodes started from the quest to the nature of the primary excitation in organic molecular and polymeric materials. We found the electron correlation strength, bond-length alternation as well as the conjugation extent have strong influences on the orderings of the lowest lying excited states through the first application of density matrix renormalization group theory to quantum chemistry. The electro-injected free carriers(with spin 1/2) can form both singlet and triplet bound states. We found that the singlet exciton formation ratio can exceed the conventional 25% spin statistics limit. We proposed a vibration correlation function formalism to evaluate the excited-state decay rates, which is shown to not only give reasonable estimations for the quantum efficiency but also a quantitative account for the aggregation-induced emission(AIE). It is suggested to unravel the AIE mechanism through resonance Raman spectroscopy.Theoretical understanding of organic light-emitting diodes started from the quest to the nature of the primary excitation in organic molecular and polymeric materials. We found the electron correlation strength, bond-length alternation as well as the conjugation extent have strong influences on the orderings of the lowest lying excited states through the first application of density matrix renormalization group theory to quantum chemistry. The electro-injected free carriers（with spin 1/2） can form both singlet and triplet bound states. We found that the singlet exciton formation ratio can exceed the conventional 25% spin statistics limit. We proposed a vibration correlation function formalism to evaluate the excited-state decay rates, which is shown to not only give reasonable estimations for the quantum efficiency but also a quantitative account for the aggregation-induced emission（AIE）. It is suggested to unravel the AIE mechanism through resonance Raman spectroscopy.

关 键 词：excited-state theory organic electroluminescence spin statistics quantum efficiency vibration correlation function 

分 类 号：TN383.1[电子电信—物理电子学]