Zhigang Shuai

Amorphous System and Theory

Tsinghua University

Department of Chemistry, Tsinghua University, 10084 Beijing, China

Email: zgshuai@tsinghua.edu.cn



     Zhigang Shuai received his BSc physics major from Sun Yat-sen University, Guangzhou, in 1983 and PhD in the theoretical condensed matter physics from Fudan University, Shanghai, in 1989, under the supervision of Prof. Xin Sun. He then worked with Prof. Jean-Luc Brédas in the University of Mons, Belgium, as a postdoc and then as a research associate. Since 2000, he was recruited by the Hundred-Talent Program to becoem a research professor in the Institute of Chemistry of the Chinese Academy of Sciences, Beijing. From 2008, he is a Changjiang Scholar Chair Professor in the Department of Chemistry, Tsinghua University in Beijing. His research interests focus on the development of computational methodologies for modeling the electronic processes in organic optoelectronic functional materials. He has devised computational schemes for the radiative and non-radiative decay rates, carrier mobility, thermoelectric conversion, and photovoltaic conversion processes in organic/polymeric materials. He has extended the density matrix renormalization group theory and its time dependent formalism for the excited states for conjugated polymers and molecular aggregates. He has published more than 440 articles with an H-index of 84. He was elected to the International Academy of Quantum Molecular Science (2008), Academia Europaea (2011), the Royal Academy of Begium (2013), and the WATOC scientific board (2017). He received the Akzo-Nobel Chemical Science Award of the Chinese Chemical Society (2012), the Prix Franco-Chinois from the French Chemical Society (2018), and the Beijing Municipal Natural Science (First Class) Prize (2020).

Abstract for Presentation

Theory for Excitonic Cavity Polariton of Organic Materials


   Excitonic polaritons in organic materials are hybrid light-matter states formed via strong coupling beween molecular excitons and photons. Accordingg to Kasha’s rule, luminescence stems from the lowest excited state. Thus, the lower branch of polariton (LP) plays essential role for the photo-physical property. We first developed a quantum-electrodynamical time-dependent density functional theory (QED-TDDFT) formalism within Gaussian atomic basis. Then we proposed a mechanism for enhancing te reverse intersystem crossing promoted by triplet exciton-photon coupling. Through such process, the 75% of the triplet pairs from the electropumped carriers can be upconverted to singlet manifolds, promising for high-efficiency.




























Figure 1.Two possible triplet up-conversion from T1 to LP promoted by (a) spin-orbit coupling; and (b) light-matter coupling.