S504 Meng Min Wei SciTech Bld.

     Department of Chemistry

     Tsinghua University

     Beijing 100084 P.R. China


     Tel: +65-64191165
     Email: This email address is being protected from spambots. You need JavaScript enabled to view it.                                                                                    




Research Interests

  • Multiscale simulations of organic thermoelectric materials
  • Understanding the charge transport process in organic semiconductors
  • Thermal transport in organic materials



Study for a degree of B.Sc.in Chemistry from China Agriculture University (Beijing)
PhD student of Tsinghua University (Beijing)
 Research Fellow at Institute of High Performance Computing (Singapore)



Recent Selected papers

1. Wen Shi, Tianqi Zhao, Jinyang Xi, Dong Wang*, Zhigang Shuai*, Unravelling Doping Effects on PEDOT at the Molecular Level: From Geometry to Thermoelectric Transport Properties. J. Am. Chem. Soc., 2015, 137, 12929-12938.

2. Wen Shi, Jianming Chen, Jinyang Xi, Dong Wang*, Zhigang Shuai*, Search for Organic Thermoelectric Materials with High Mobility: The Case of 2,7-Dialkyl[1]benzothieno[3,2-b][1]benzothiophene Derivatives. Chem. Mater., 2014, 26, 2669-2677.

3. Wen Shi, Zhigang Shuai, Dong Wang*, Tuning thermal transport in chain-oriented conducting polymers for enhanced thermoelectric efficiency: a computational study. Adv. Funct. Mater.. DOI: 0.1002/adfm.201702847         

4. Jun Wang, Wen Shi, Di Liu, Zijian Zhang, Yongfa Zhu*, Dong Wang*, Supramolecular organic nanofibers with highly efficient and stable visible light photooxidation performance. Appl. Catal. B Environ., 2017, 202, 289-297.

5. Huili Ma, Wen Shi, Jiajun Ren, Wenqiang Li, Qian Peng* and Zhigang Shuai*, Electrostatic Interaction-Induced Room-Temperature Phosphorescence in Pure Organic Molecules from QM/MM Calculations. J. Phys. Chem. Lett., 2016, 7, 2893-2898.

6. Jianfeng Chen, Wen Shi, Yuqian Jiang, Dong Wang*, Zhigang Shuai*, Strain Induced Polymorphism and Band Structure Modulation in Low-Temperature 2,7-Dioctyl[1]benzothieno[3,2-b][1]benzothiophene Single Crystal. Sci. China Chem., 2016, 59, 1-2.

7. Tianqi Zhao, Wen Shi, Jinyang Xi, Dong Wang*, Zhigang Shuai*, Intrinsic and Extrinsic Charge Transport in CH3NH3PbI3 Perovskites Predicted from First-Principles. Sci. Rep., 2016, 7, 19968.

8. Dong Wang, Wen Shi, Jianming Chen, Jinyang Xi, Zhigang Shuai*, Modeling thermoelectric transport in organic materials Phys. Chem. Chem. Phys., 2012, 14, 16505-16520.

9. Yuqian Jiang, Xinxin Zhong, Wen Shi, Qian Peng, Hua Geng, Yi Zhao*, Zhigang Shuai*, Nuclear quantum tunnelling and carrier delocalization effects to bridge the gap between hopping and bandlike behaviors in organic semiconductors. Nanoscale Horiz., 2016, 1, 53-59.

10. Yuqian Jiang, Hua Geng, Wen Shi, Qian Peng, Xiaoyan Zheng, Zhigang Shuai*, Theoretical prediction of isotope effects on charge transport in organic semiconductors, J. Phys. Chem. Lett., 2014, 5, 2267-2273.

11. Yuma Nakamura, Tianqi Zhao, Jinyang Xi, Wen Shi, Dong Wang*, Zhigang Shuai*, Intrinsic Charge Transport in Stanene: Roles of Bucklings and Electron-Phonon Couplings. arXiv: 1705.01816.

12. 石文,王冬*,帅志刚*,有机材料热电性质的第一性原理计算,科研信息化技术与应用,2012,3,28-36.




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