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 !

 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 campu
Haidian, Beijing 100084
P.R. China

Email:zgshuai AT tsinghua.edu.cn

Researcher ID:H-5576-2011(H-index 65)



 Honours and Awards

  • Hundred-Talent Top 20% award of the Chinese Academy of Sciences (2004) 百人计划结题优秀
  • Outstanding Young Investigator Award of the National Natural Science Foundation (2004) 杰出青年科学基金
  • Awardee of the National Talent Program (Ministry of Personnel) (2006) 百千万人才计划国家级人选
  • Changjiang Scholar Chair Professor of the Ministry of Education (2008) 长江学者特聘教授
  • Elected Member of the International Academy of Quantum Molecular Science (2008) 国际量子分子科学院院士
  • Fellow of the Royal Society of Chemistry (2009) 英国皇家化学学会会士
  • Foreign Member of the Academy of Europe (2011) 欧洲科学院外籍院士
  • Chinese Chemical Society - Akzo-Nobel Award for Chemical Sciences (2012) 中国化学会 - 阿克苏诺贝尔化学科学奖
  • Membre Associé of the Académie Royale des Sciences, des Lettres et des Beaux-Arts de Belgique (2013) 比利时皇家科学文学艺术院外籍院士
  • Awardee of the Peoples Republic of China State Council Special Allowance (2013) 享受国务院特殊津贴
  • National Excellent Scientist Award (China Association of Science and Technology) (2014) 全国优秀科技工作者
  • Elected Board Member of the World Association of Theoretical and Computational Chemists (WATOC) (2017-)
  • French Chemical Society 2018 Prix Franco-Chinois

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 J. Mater. Chem. A (RSC, 2016-), Acta. Chim. Sin. (CCS, 2012-) 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), Acta Physico-Chimica Sinica (CCS, 2009-2014), Progress in Chemistry (CAS, 2009-), Science Bulletin (CAS, 2015 -); Adv. Theory Simul. (2017 - )
  • Advisory Board Member of: Journal of Physical Chemistry (ACS, 2017-), WIRES Comput Mol Sci (Wiley, 2015-), Chem. Phys. Lett. (Elsevier,2015-), Chem. Asian J. (Wiley, 2014-), Nanoscale (RSC, 2012-)


  •  Elected Executive Council Member of the Chinese Chemical Society (2011-2014, 2015-2018) 中国化学会常务理事
  •  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
  •  Deputy Secretary-General of the Chinese Chemical Society (2007-2010, 2011-2014, 2015-2018)中国化学会副秘书长
  •  National Representative of the IUPAC Committee on Chemistry Education (2010- 2017)
  •  Associate Member of the IUPAC Physical and Biophysical Chemistry Division (2018 - Present)   
  •  Member of the Academic Committee of: The Institute of Chemistry of CAS (2002-), The State Key Laboratory of the Physical Chemistry of Solid Surface (Xiamen University, 2009-), 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-), CAS Key Laboratory of Organic Solids (2018 - Present).
  • Vice President of the International Academy of Quantum Molecular Science (elected 2018 )

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.