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

(蒙民伟科技大楼南楼511)

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

Tel:+86-10-62797689
Email:zgshuai AT tsinghua.edu.cn

Researcher ID:H-5576-2011(H-index 70)
ORCID:http://orcid.org/0000-0003-3867-2331

 

                          

 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


CV

 
1983
 B.Sc. in Physics from Sun Yat-Sen University (Guangzhou)
 
1986
 M. Sc. in Solid State Physics, Wuhan University, Supervisor: Nian-Ning Huang (Wuhan)
 
1989
 Ph.D. in Theoretical Physics, Fudan University, Supervisor: Xin Sun (Shanghai)
 
1990-2001
 Postdoc,  Senior Research Associate in Jean-Luc Brédas Lab, University of Mons (Belgium)
 
2002
 Research Professor, Institute of Chemistry, The Chinese Academy of Sciences (Beijing)
 
2008
 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-)

Services

  • 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.

 

 

2019 News

 [2019/09/01]

 
Welcome Dr Xingliang Peng, Dr Qi Ou, Dr Yu Wang, Mr Hengrui Yang and Mr Yufei Ge to join the Shuaigroup!

 [2019/05/29]

 
Congratulations to Zhen Wang !
 
Congratulations to Zhen Wang for completing his PhD Dissertation Defense !

 [2019/05/29]

 
Congratulations to Jahanzeb Khan !
 
Congratulations to Jahanzeb Khan for completing his PhD Dissertation Defense !

[2019/05/29]

 
Congratulations to Yajing Sun !
 
Congratulations to Yajing Sun for completing her PhD Dissertation Defense !

[2019/05/29]

 
Congratulations to Jiajun Ren !
 
Congratulations to Jiajun Ren for completing his PhD Dissertation Defense !

[2019/05/20]

 

 

Congratulations to Yunpeng Liu for his new paper has been published in Journal of Physical Chemistry Letters!

Congratulations to Yunpeng Liu for his new paper on boosting the Seebeck coefficient for organic coordination polymers has been published in Journal of Physical Chemistry Letters.

Read more...

[2019/05/18]

 

Congratulations to Yajing Sun for her new paper has been published in Journal of Physical Chemistry C!

Congratulations to Yajing Sun for her new paper on the role of phonon–electron coupling in reducing lattice thermal conductivity has been published in Journal of Physical Chemistry C.

Read more...

[2019/05/18]

Congratulations to Wen Shi for his new paper has been published in Advanced Electronic Materials!

Congratulations to Wen Shi for his new paper on high-performance thermoelectric materials has been published in Advanced Electronic Materials.

Read more...

 

[2019/03/29]

Congratulations to Yuqian Jiang for her new paper has been published in Journal of Chemical Theory Computation!

Congratulations to Yuqian Jiang for her new paper on the charge transport in organic semiconductors has been published in Journal of Chemical Theory Computation.

Read more...

[2019/02/10]

Congratulations to Tian Zhang for her new paper has been published in Journal of Materials Chemistry C!

Congratulations to Tian Zhang for her new paper on organic mechano-responsive luminescent materials has been published in Journal of Materials Chemistry C.

Read more...

 [2019/01/18]

 

 

 

课题组在有机室温磷光材料理论设计方面取得重要进展

由于纯有机分子的旋轨耦合比较弱，长期以来有机材料室温下没有磷光。最近，一系列实验发现在固相下纯有机化合物也会表现出高效室温磷光，但其发光效率和寿命不可兼得。在帅志刚和彭谦的指导下，博士后马会利等人提出了一对分子描述符来分别表征磷光效率和寿命。由羰基和π-共轭片段组成的典型RTP体系，其激发态可以视为n→π*跃迁和π→π*跃迁两组分的组合。他们基于光物理原理，特别是El-Sayed规则，引入了一对分子描述符 (γ, β), 其数值的大小与固相下单/三线激发态的(n, π*)和(π, π*)跃迁成分有关。结合量子力学/分子力学（QM/MM）方法，他们揭示了分子描述符 (γ, β) 与磷光效率和寿命以及旋轨耦合之间的关系。他们提出，大的γ和β值有利于有机材料中强的、长寿命的RTP。该研究以题为“Efficient and Long-lived Room Temperature Organic Phosphorescence: Theoretical Descriptors for Molecular Designs”发表于Journal of the American Chemical Society，2019，141，1010-1015。

Read more...