基本情況

姓名：石文

性别：男

出生年月：1989.10

出生地：新疆烏魯木齊市

職位：副教授

郵箱：shiw59@mail.sysu.edu.cn

通訊地址：廣東省廣州市太阳集团app首页東校園化學材料綜合樓A318

郵編：510006

 

教育經曆

2012年8月‒2017年7月，清華大學，化學系，化學專業博士學位（導師：帥志剛教授，王冬教授）

2008年9月‒2012年7月，中國農業大學，化學系，化學理科基地班，化學專業學士學位

 

工作經曆

2021年3月—現在，太阳集团1088vip，副教授

2017年9月—2021年2月，新加坡科技研究局（Agency for Science, Technology and Research，A*STAR），高性能計算研究所（Institute of High Performance Computing，IHPC），材料科學與化學系，研究員（合作導師：Shuo-Wang Yang教授）

 

講授課程

本科生：《結構化學》、《化學中的數學方法》（化學類強基、拔尖計劃）、《現代化學實驗與技術（物理化學實驗）II》

研究生：《現代化學研究技術與技能訓練》、《材料與化工現代研究方法》

 

科研方向

理論與計算化學，材料計算與模拟

 

主要研究内容

1.電、熱、磁、光等功能材料的理論計算和模拟

2.面向電子和能源材料的理論計算方法、程序和軟件的開發

3.高通量計算、數據挖掘和機器學習在電子和能源材料領域的應用

4.理論與計算化學在催化科學中的應用

歡迎有志于從事理論和計算化學，材料計算和模拟的優秀學子報考；歡迎具有研究熱情的本科生加入開展科學探索工作；課題組長期招聘博士後。

 

科研項目

國家自然科學基金青年科學基金項目，2022-2024，項目負責人

廣東省基礎與應用基礎研究基金自然科學基金面上項目，2022-2024，項目負責人

廣州市科技計劃項目基礎與應用基礎研究項目，2022.04-2024.03，項目負責人

太阳集团app首页“百人計劃”科研啟動基金，2021-2024，項目負責人

太阳集团app首页高校基本科研業務費青年教師團隊項目，2022，課題負責人

 

獲獎情況

2022年9月，太阳集团app首页第十屆教師教學競賽決賽理科組優勝獎

2022年5月，太阳集团1088vip第十屆教師授課比賽二等獎

2019年5月，2018年度新加坡高性能計算研究所最佳文章獎

2017年7月，清華大學優秀博士學位論文二等獎

2016年10月，博士研究生國家獎學金

2015年10月，清華大學綜合優秀獎學金

2015年6月，第十五屆國際量子化學大會最佳牆報獎

2014年10月，清華之友—陶氏化學一等獎學金

 

學術期刊審稿人

Adv. Funct. Mater.; Small; J. Mater. Chem. A; Adv. Electron. Mater.; J. Phys. Chem.; Phys. Chem. Chem. Phys.等

 

學術專著

《有機光電材料理論與計算》“第8章有機熱電材料的理論研究進展”，王冬，石文，帥志剛，北京，科學出版社，2020。

 

學術論文

  1. Tingxia Zhou, Xiaomei Wu, Tianqi Deng, Haoyuan Li, Zhibin Gao, Wen Shi*, “Atomistic Design of Two-Dimensional Covalent Organic Frameworks with High Thermoelectric Performance” J. Mater. Chem. A 2023, 10.1039/D3TA02146G.
  2. Wen Shi*, Mingjia Yao, Xiaomei Wu, Tingxia Zhou, Xue Yong, Tianqi Deng, Huili Ma, Jinyang Xi*, “Atomistic Insights into the Origin of High-Performance Thermoelectric Response in Hybrid Perovskites” Adv. Sci. 2023, 10.1002/advs.202300666.
  3. Feiyu Qin, Lei Hu*, Yingcai Zhu, Yushan Li, Haitao Wang, Haijun Wu, Jun Peng, Wen Shi*, Umut Aydemir*, Xiangdong Ding, “Enhanced Thermoelectric Performance and Low Thermal Conductivity in Cu2GeTe3 with Identified Localized Symmetry Breakdown” Inorg. Chem. 2023, 62, 7273.
  4. Wen Shi, Tianqi Deng, Zicong Marvin Wong, Gang Wu*, Shuo-Wang Yang*, “A Molecular Roadmap Towards Organic Donor-Acceptor Complexes with High-Performance Thermoelectric Response.” npj Comput. Mater. 2021, 7, 107.
  5. Wen Shi, Zicong Marvin Wong, Tianqi Deng, Gang Wu*, Shuo-Wang Yang*, “Unravelling the Molecular Origin of Organic Semiconductors with High-Performance Thermoelectric Response.” Adv. Funct. Mater. 2021, 31, 2007438.
  6. Wen Shi, Erol Yildirim, Gang Wu, Zicong Marvin Wong, Tianqi Deng, Jian-Sheng Wang, Jianwei Xu, Shuo-Wang Yang*, “The Role of Electrostatic Interaction between Free Charge Carriers and Counterions in Thermoelectric Power Factor of Conducting Polymers: from Crystalline to Polycrystalline Domains.” Adv. Theory Simul. 2020, 3, 2000015.
  7. Wen Shi, Tianqi Deng, Gang Wu, Kedar Hippalgaonkar*, Jian-Sheng Wang, Shuo-Wang Yang*, “Unprecedented Enhancement of Thermoelectric Power Factor Induced by Pressure in Small-Molecule Organic Semiconductors.” Adv. Mater. 2019, 31, 1901956.
  8. Wen Shi, Dong Wang*, Zhigang Shuai*, “High-Performance Organic Thermoelectric Materials: Theoretical Insights and Computational Design.” Adv. Electron. Mater. 2019, 5, 1800882.
  9. Wen Shi, Gang Wu, Kedar Hippalgaonkar, Jian-Sheng Wang, Jianwei Xu, Shuo-Wang Yang*, “Poly(nickel-ethylenetetrathiolate) and Its Analogs: Theoretical Prediction of High-Performance Doping-Free Thermoelectric Polymers.” J. Am. Chem. Soc. 2018, 140, 13200.
  10. Wen Shi, Gang Wu, Xue Yong, Tianqi Deng, Jian-Sheng Wang, Jin-Cheng Zheng, Jianwei Xu, Michael B. Sullivan, Shuo-Wang Yang*, “Orbital-Engineering-Based Screening of π‑Conjugated d8 Transition-Metal Coordination Polymers for High-Performance n‑Type Thermoelectric Applications.” ACS Appl. Mater. Interfaces 2018, 10, 35306.
  11. Xue Yong#, Wen Shi#, Gang Wu, Shermin S. Goh, Shiqiang Bai, Jianwei Xu, Jian-Sheng Wang, Shuo-Wang Yang*, “Tuning the Thermoelectric Performance of p-d Conjugated Nickel Coordination Polymers Through Metal-Ligand Frontier Molecular Orbital Alignment.” J. Mater. Chem. A 2018, 6, 19757.
  12. Wen Shi, Zhigang Shuai, Dong Wang*, “Tuning Thermal Transport in Chain-Oriented Conducting Polymers for Enhanced Thermoelectric Efficiency: A Computational Study.” Adv. Funct. Mater. 2017, 27, 1702847.
  13. 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.
  14. 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.

  15. 其他

  16. Dong Wang*, Hongde Yu#, Wen Shi#, Chunlin Xu, “Chemical Doping of Organic Semiconducting Materials for Thermoelectric and Spintronic Applications: A First-Principles Understanding” Acc. Chem. Res. 2023, ar-2023-00091d.
  17. Meng-Di Zhang, Jia-Run Huang, Wen Shi, Pei-Qin Liao*, Xiao-Ming Chen, “Synergistic Effect in a Metal-Organic Framework Boosting the Electrochemical CO2 Overall Splitting” J. Am. Chem. Soc. 2023, 145, 2439.
  18. Jia-Run Huang#, Xiao-Feng Qiu#, Zhen-Hua Zhao, Hao-Lin Zhu, Yan-Chen Liu, Wen Shi, Pei-Qin Liao*, Xiao-Ming Chen, “Single-Product Faradaic Efficiency for Electrocatalytic of CO2 to CO at Current Density Larger than 1.2 A cm−2 in Neutral Aqueous Solution by a Single-Atom Nanozyme” Angew. Chem. Int. Ed. 2022, 61, e202210985.
  19. Zicong Marvin Wong#, Xue Yong#, Tianqi Deng, Wen Shi, Gang Wu*, Ning Li, He-Kuan Luo, Shuo-Wang Yang*, “Neutral Antiaromatic Bis(1,2-dithiolene)-Chelated Nickel Complexes Bearing Multi-Radical Characters” J. Phys. Chem. A 2022, 126, 5552.
  20. Tianqi Deng, Wen Shi, Zicong Wong, Gang Wu*, Xiaoping Yang, Jin-Cheng Zheng, Hui Pan, Shuo-Wang Yang*, “Designing Intrinsic Topological Insulators in Two-Dimensional Metal-Organic Frameworks.” J. Phys. Chem. Lett. 2021, 12, 29, 6934.
  21. Anqi Lv, Ze Yu, Yufeng Mao, Xiaoyan Zheng, Wen Shi, Huifang Shi, Wei Yao, Huili Ma*, Zhongfu An, “Molecular Conformation Dependence of Phosphorescence Lifetime in Organic Aggregates.” Dyes and Pigments 2021, 193, 109520.
  22. Tianqi Deng, Gang Wu*, Wen Shi, Zicong Marvin Wong, Jian-Sheng Wang, Shuo-Wang Yang*, “Ab Initio Dipolar Electron-Phonon Interactions in Two-Dimensional Materials.” Phys. Rev. B 2021, 103, 075410.
  23. Xue Yong, Gang Wu*, Wen Shi, Zicong Marvin Wong, Tianqi Deng, Qiang Zhu, Xiaoping Yang, Jian-Sheng Wang, Jianwei Xu, Shuo-Wang Yang*, “Theoretical Search for High-Performance Thermoelectric Donor-Acceptor Copolymers: The Role of Super-Exchange Couplings.” J. Mater. Chem. A 2020, 8, 21852.
  24. Zicong Marvin Wong, Tianqi Deng, Wen Shi, Gang Wu*, Shuo-Wang Yang*, “Strain Effects on the n-Type Thermoelectric Performance of Small-Molecule Organic Semiconductor 2-5-Difluoro-7,7,8,8-Tetracyanoquinodimethane.” ACS Appl. Energy Mater. 2020, 3, 10174.
  25. Xinyi Chen, Wen Shi, Kun Zhang*, “Observation of Energy-Dependent Carrier Scattering in Conducting Polymer Nanowires Blends for Enhanced Thermoelectric Performance.” ACS Appl. Mater. Interfaces 2020, 12, 34451.
  26. Zicong Marvin Wong, Tianqi Deng, Wen Shi, Gang Wu, Teck Leong Tan*, Shuo-Wang Yang*, “High Performance Photocatalytic and Thermoelectric Two-Dimensional Asymmetrically Ordered Janus-like MXene Alloy.” Mater. Adv. 2020, 1, 1176.
  27. Anas Abutaha#, Pawan Kumar#, Erol Yildirim#, Wen Shi, Shuo-Wang Yang, Gang Wu*, Kedar Hippalgaonkar*, “Correlating Charge and Thermoelectric Transport to Paracrystallinity in Conducting Polymers.” Nat. Commun. 2020, 11, 1737.
  28. Tianqi Deng, Yong Xue, Wen Shi, Zicong Marvin Wong, Gang Wu, Hui Pan, Jian-Sheng Wang, Shuo-Wang Yang*, “Beyond Mahan-Sofo Best Thermoelectric: High Thermoelectric Performance from Directional π-Conjugation in Two-Dimensional Poly(tetrathienoanthracene).” J. Mater. Chem. A 2020, 8, 4257.
  29. Yunpeng Liu, Wen Shi, Tianqi Zhao, Dong Wang*, Zhigang Shuai*, “Boosting the Seebeck Coefficient for Organic Coordination Polymers: Role of Doping-Induced Polaron Band Formation.” J. Phys. Chem. Lett. 2019, 10, 2493.
  30. Tianqi Deng, Xue Yong, Wen Shi, Chee Kwan Gan, Wu Li, Kedar Hippalgaonkar, Jin-Cheng Zheng, Xiaobai Wang, Shuo-Wang Yang, Jian-Sheng Wang, Gang Wu*, “Two-Dimensional Single-Layer π-Conjugated Nickel Bis(dithiolene) Complex: A Good-Electron-Poor-Phonon Thermoelectric Material.” Adv. Electron. Mater. 2019, 5, 1800892.
  31. Tian Zhang, Wen Shi, Dong Wang, Shuping Zhuo, Qian Peng*, Zhigang Shuai*, “Pressure-Induced Emission Enhancement in Hexaphenylsilole: A Computational Study.” J. Mater. Chem. C 2019, 7, 1388.
  32. 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.
  33. 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. 2017, 60, 275.
  34. Yuma Nakamura, Tianqi Zhao, Jinyang Xi, Wen Shi, Dong Wang*, Zhigang Shuai*, “Intrinsic Charge Transport in Stanene: Roles of Bucklings and Electron-Phonon Couplings.” Adv. Electron. Mater. 2017, 3, 1700143.
  35. Huili Ma, Wen Shi, Jiajun Ren, Wenqiang Li, Qian Peng*, Zhigang Shuai*, “Electrostatic Interaction-Induced Room-Temperature Phosphorescence in Pure Organic Molecules from QM/MM Calculations.” J. Phys. Chem. Lett. 2016, 7, 2893.
  36. 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.
  37. 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.
  38. 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.
  39. Dong Wang, Wen Shi, Jianming Chen, Jinyang Xi, Zhigang Shuai*, “Modeling Thermoelectric Transport in Organic Materials.” Phys. Chem. Chem. Phys. 2012, 14, 16505.