From electronic excited state theory to the property predictions of organic optoelectronic materials

• Published in: Science China. Chemistry 2013-09, Vol.56 (9), p.1277-1284
• Main Authors: Shuai, ZhiGang, Xu, Wei, Peng, Qian, Geng, Hua
• Format: Article
• Language: English
• Subjects: Boltzmann; Boltzmann transport equation; Charge efficiency; Chemistry; Chemistry and Materials Science; Chemistry/Food Science; Couplings; Diffusion length; Electrical properties; Electron spin; Electronic materials; Excitation; Excitons; Optical properties; Optoelectronics; Orbital mechanics; Organic materials; Perspectives; Spin dynamics; Spin-orbit interactions; 属性; 有机光电材料; 玻耳兹曼统计; 理论预测; 电子激发态; 统计物理学方法; 验证实验
• ISSN: 1674-7291; 1869-1870
• DOI: 10.1007/s11426-013-4916-7

We introduce here a work package for a National Natural Science Foundation of China Major Project. We propose to develop computational methodology starting from the theory of electronic excitation processes to predicting the opto-electronic property for organic materials, in close collaborations with experiments. Through developing methods for the electron dynamics, considering superexchange electronic couplings, spin-orbit coupling elements between excited states, electron-phonon relaxation, intermolecular Coulomb and exchange terms we combine the statistical physics approaches including dynamic Monte Carlo, Boltzmann transport equation and Boltzmann statistics to predict the macroscopic properties of opto-electronic materials such as light-emitting efficiency, charge mobility, and exciton diffusion length. Experimental synthesis and characterization of D-A type ambipolar transport material as well as novel carbon based material will provide a test ground for the verification of theory.