Xu Zhang's article has been published in the Journal of Physical Chemistry C!
Yuma Nakamura's article has been published in Adv. Electron. Mater.
Wen Shi's article has been published in Adv. Funct. Mater.
Yajing Sun's article has been published in J. Phys. Chem. C!
Tianqi Zhao and Yajing Sun's article has been published in Chemistry of Materials!
Qian Peng's article has been published in Jounal of Physical Chemistry C!
Jiajun Ren's article has been published in The Journal of Physical Chemistry Letters !
Yuqian Jiang's article has been published in The Journal of Physical Chemistry C !
Yajing Sun's article has been published in Nanoscale !
Jahanzeb Khan's article has been published in Journal of Computational Chemistry !
Huili Ma's article has been published in JACS !
Tian Zhang’s paper has been published in Journal of Materials Chemistry C !
Yuqian Jiang's paper has been published in Journal of Chemical Theory Computation!
Yajing Sun's paper has been published in Journal of Physical Chemistry C !
Wen Shi's paper has been published in Advanced Electronic Materials !
Yupeng Liu's paper has been published in the Journal of Physical Chemistry Letters!

 Welcome to Zhigang Shuai Group !

Zhigang Shuai  帅志刚



Office: S511, Meng Min Wei SciTech Building


Department of Chemistry
Tsinghua University
No.1, Tsinghua University campus
Haidian, Beijing 100084
P.R. China

Email:zgshuai AT tsinghua.edu.cn

Researcher ID:H-5576-2011(H-index 70)



 Honours and Awards

Research Interests

  • Excited states decay theory and organic light-emitting diodes 
  • Charge and heat transport in organic semiconductors and 2d nanomaterials
  • Photovoltaics and Thermoelectrics for organic and polymeric materials
  • Self-assembly of supramolecules


B.Sc. in Physics from Sun Yat-Sen University (Guangzhou)
M. Sc. in Solid State Physics, Wuhan University, Supervisor: Nian-Ning Huang (Wuhan)
Ph.D. in Theoretical Physics, Fudan University, Supervisor: Xin Sun (Shanghai)
Postdoc,  Senior Research Associate in Jean-Luc Brédas Lab, University of Mons (Belgium)
Research Professor, Institute of Chemistry, The Chinese Academy of Sciences (Beijing)
Professor, Department of Chemistry, Tsinghua University (Beijing)

Journal Editorials

  • Associate Editor of Acta. Chim. Sin. (CCS, 2012-),J. Mater. Chem. A (RSC, 2016-2019), and Univ. Chem. (PKU, 2015-2017)
  • Editorial Board Member of: National Science Review (CAS, 2017-), J. Mater. Chem. C (RSC, 2014-), Theor. Chem. Acc. (Springer, 2010-), Sci China Chem. (CAS, 2008.1-2017.12, 2019-2022), Acta Physico-Chimica Sinica (CCS, 2009-2014), Progress in Chemistry (CAS, 2009-), Science Bulletin (CAS, 2015-); Adv. Theory Simul. (2017-)
  • (International) Advisory Board Member of: Journal of Physical Chemistry (ACS, 2017-), ChemPhysChem (Wiley, 2019-), WIRES Comput Mol Sci (Wiley, 2015-), Chem. Phys. Lett. (Elsevier,2015-), Chem. Asian J. (Wiley, 2014-), Nanoscale (RSC, 2012-), Nanoscale Advances (RSC, 2018-)


  • Vice President of the International Academy of Quantum Molecular Science (2019-2021)
  • Vice President of the Chinese Chemical Society (2019-2022) 中国化学会副理事长 
  • Elected Executive Council Member of the Chinese Chemical Society (2011-2014, 2015-2018, 2019-2022) 中国化学会常务理事
  • Deputy Secretary-General of the Chinese Chemical Society (2007-2010, 2011-2014, 2015-2018)中国化学会副秘书长
  • Chairman of the Theoretical Chemistry Committee of the Chinese Chemical Society (2015-2018) 中国化学会理论化学委员会主任
  • National Representative of the IUPAC Committee on Chemistry Education (2010-2017)
  • Associate Member of the IUPAC Physical and Biophysical Chemistry Division (2018-Present)
  • Vice Chairman of the Academic Committee of the MOE Key Laboratory of Organic OptoElectronics and Molecular Engineering, Tsinghua University (2018-)
  • Member of the Academic Committee of the following institutions: The Institute of Chemistry of the CAS (2002-), State Key Laboratory of Physical Chemistry of Solid Surface (Xiamen University, 2009-), CAS Key Laboratory of Organic Solids (2018-), The MOE Key Laboratory of Mesoscopic Chemistry (Nanjing University, 2008-), Department of Chemistry of Tsinghua University (2008-), The MOE Key Laboratory of Organosilicon Chemistry and Materials Technology (Hangzhou Normal University, 2016-), Tsinghua Institute for Flexible Electronics (2018-).
  • Member of the following CCS committees: Theoretical Chemistry Committee (2007-), Organic Solids Committee (2002-), Physical Organic Chemistry Committee (2017-), Physical Chemistry Division (2019-).

Recent Selected papers

  1. Wen Shi, Tianqi Zhao, Jinyang Xi, Dong Wang*, and Zhigang Shuai*, Unravelling Doping Effects on PEDOT at the Molecular Level: From Geometry to Thermoelectric Transport Properties. J. Am. Chem. Soc., 2015, 137(40), 12929-12938. (doi)
  2. Mengqiu Long, Ling Tang, Dong Wang, Linjun Wang, Zhigang Shuai*, “Theoretical Predictions of Size-dependent carrier mobility and polarity in graphene”, J. Am. Chem. Soc., 2009, 131, 17728 – 17729.
  3. Hua Geng, Qian Peng, Linjun Wang, Haijiao Li, Yi Liao, Zhiying Ma, Zhigang Shuai*, Towards quantitative prediction of charge mobility in organic semiconductors: tunneling enabled hopping model, Adv. Mater. 2012, 24(26), 3568-3572
  4. Zhigang Shuai*, Linjun Wang, Qikai Li, Evaluation of Charge Mobility in Organic Materials: From Localized to Delocalized Descriptions at a First-Principles Level, Adv. Mater. 2011, 23(9), 1145-1153
  5. Xiaodi Yang, Caili Wang, Wei Long, Zhigang Shuai*, Influences of crystal structures and molecular sizes on the charge mobility of organic semiconductors: oligothiophenes, Chem. Mater. 2008, 20 (9), 3205 – 3211
  6. Mengqiu Long, Ling Tang, Dong Wang, Yuliang Li, Zhigang Shuai*, Electronic Structure and Carrier Mobility in Graphdiyne Sheet and Nanoribbons: Theoretical Predictions, ACS Nano 2011, 5(4), 2593-2600.
  7. Qian Peng, Yuanping Yi, Zhigang Shuai*, Jiushu Shao, Towards quantitative prediction of molecular luminescence quantum efficiency: role of Duschinsky rotation, J. Am. Chem. Soc. 2007, 129, 9333-9339
  8. Qian Peng, Yingli Niu, Qinghua Shi, Xing Gao, Zhigang Shuai*, Correlation Function Formalism for Triplet Excited State Decay: Combined Spin-orbit and Non-adiabatic Couplings, J. Chem. Theory Comput. 2013, 9(2), 1132-1143
  9. Hua Geng, Xiaoyan Zheng, Zhigang Shuai*, Lingyun Zhu, Yuanping Yi*, Understanding the charge transport and polarities in organic donor-acceptor mixed-stack crystals: molecular insights from the super-exchange couplings. Advanced Materials 2015, 27(8), 1443-1449.
  10. Zhigang Shuai*, Dong Wang, Qian Peng, and Hua Geng, Computational Evaluation of Optoelectronic Properties for Organic/Carbon Materials. Accounts of Chemical Research, 2014, 47(11), 3301-3309

   Please visit the web page Publications for the full list. 

Developing and applying new theoretical and computational methods
to study optoelectronic functional materials

     The research in the Shuai Group involves theoretical and computational studies of phenomena in organic and polymeric functional materials.

    A primary goal is to develop and apply new computational methods to explain and predict the opto-electronic functions of organic functional materials. For instance, we are interested in the charge/thermoelectric transports in organic semiconductors and carbon nano-ribbon and sheets, electronic excited state decay processes relevant to organic light-emitting quantum efficiency and spectrum, charge and exciton dynamics in polymer photovoltaics, thermoelectric figure of merits, nonlinear optical responses and multiphoton absorption, supramolecular self-assembly and disassembly.

    These also include methods for correlated electron such as quantum chemistry density matrix renormalization group and equation of motion coupled cluster theory, both at semiempirical levels.


 Click to Research Summaries.