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王涵课题组介绍

课题组长丨研究介绍丨发表论文丨本组成员

课题组长

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王涵，助理教授、研究员、博导

通讯地址：物质学院8号楼305室 | SPST 8-305

电子邮件：wanghan3@shanghaitech.edu.cn

个人简历：

2007-2011 吉林大学, 学士|Jilin University, BS

2011-2017 美国伦斯勒理工, 博士 (导师：Prof. Shengbai Zhang 张绳百教授)|Rensselaer Polytechnic Institute (RPI), PhD

2018-2021 劳伦斯伯克利国家实验室, 博士后（导师：Dr. David Prendergast）|Lawrence Berkeley National Laboratory (Berkeley Lab), Postdoc

2021-2022 SUNCAT, SLAC国家加速器实验室, 助理研究员|SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Research Associate

2022- 上海科技大学, 助理教授、研究员|ShanghaiTech University, Assistant Professor/PI

研究介绍

本课题组的主要研究方向为开发、应用第一性原理计算方法及机器学习方法研究阿秒到皮秒时间尺度的激发态超快动力学过程，建立可以描述分子和固体材料中的电子和原子超快过程的“分子电影”。同时开发X射线光谱的模拟方法，结合X射线自由电子激光装置的实验结果，理论研究半导体材料和金属材料在催化反应、光致相变等物理化学变化中相关的超快过程。

课题组长王涵教授已入选上海市领军人才项目。

本课题组长期诚聘助理研究员、博士后研究员、硕博研究生。欢迎具有物理、化学、材料等相关专业背景, 对第一性原理计算、材料激发态动力学理论或X射线光谱模拟理论感兴趣的学生学者加入！同时也欢迎感兴趣的本科生参与到我们的科研工作中来！有意者请邮件联系wanghan3@shanghaitech.edu.cn。

发表论文

课题组论文 ∣ Pubilcations at ShanghaiTech

1. R. Wang, Q. Liu, S. Dai, C.-M. Liu, Y. Liu, Z.-Y. Sun, H. Li, C.-J. Zhang, H. Wang^†, C.-Y. Xu, W.-Z. Shao, A. J. Meixner, D. Zhang, Y. Li, and L. Zhen, Defect Emission and Its Dipole Orientation in Layered Ternary Znln₂S₄ Semiconductor, Small 20, 2305658 (2024).

2. K. Zhou and H. Wang^†, Core-Level Spectroscopy of the Photodissociation Process of BrCN Molecule, Chinese Physics B，33,18702 (2024).

3. H. Wang^†, G. M. Su, B. R. Barnett, W. S. Drisdell, J. R. Long, and D. Prendergast, Understanding 2p Core-Level Excitons of Late Transition Metals by Analysis of Mixed-Valence Copper in a Metal–Organic Framework, Phys. Chem. Chem. Phys. 26, 11980 (2024).

4. M. Ciesler, H. Wang, S. Zhang, and D. West, Ultrafast Charge Transfer Enhancement in CdS–MoS2 via a Linker Molecule, J. Phys. Chem. C 127, 19668 (2023).

5. H. Ogasawara, H. Wang, J. Gladh, A. Gallo, R. Page, J. Voss, A. Luntz, E. Diesen, F. Abild-Pedersen, A. Nilsson, M. Soldemo, M. Zajac, A. Attar, M. E. Chen, S. W. Cho, A. Katoch, K.-J. Kim, K. H. Kim, M. Kim, S. Kwon, S. H. Park, H. Ribeiro, S. Sainio, H.-Y. Wang, C. Yang, and T. Heinz, X-Ray Free Electron Laser Studies of Electron and Phonon Dynamics of Graphene Adsorbed on Copper, Phys. Rev. Mater. 7, 24005 (2023).

加入上科大前发表的论文 ∣ Publications before joining ShanghaiTech

1. H. Wang, J. Bang, Y.Y. Sun, L. Liang, D. West, V. Meunier, and S. Zhang, The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures, Nature Commun. 7, 11504 (2016).

2. H. Wang,Z. Qiu, W. Xia, C. Ming, Y. Han, L. Cao, J. Lu, P. Zhang, S. Zhang, H. Xu, and Y.Y. Sun,Semimetal or semiconductor: the nature of high intrinsic electrical conductivity in TiS₂, J. Phys. Chem. Lett. 10, 6996 (2019).

3. H. Wang, M. Odelius, D. Prendergast, A combined multi-reference pump-probe simulation method with application to XUV signatures of ultrafast methyl iodide photodissociation, J. Chem. Phys. 151, 124106 (2019).

4. G. Su*, H. Wang* (共同一作), B. Barnett, J. Long, D. Prendergast, and W. S. Drisdell, Backbonding Contributions to Small Molecule Chemisorption in a Metal–Organic Framework with Open Copper(I) Centers, Chem. Sci. 12, 2156 (2021). (第一理论作者）

5. J. Ma*, H. Wang* (共同一作), S. Nie*, C. Yi, Y. Xu, H. Li, J. Jandke, W. Wulfhekel, Y. Huang, D. West, P. Richard, A. Chikina, V.N. Strocov, J. Mesot, H. Weng, S. Zhang, Y. Shi, T. Qian, M. Shi, and H. Ding, Emergence of nontrivial low‐energy Dirac fermions in antiferromagnetic EuCd₂As₂, Adv. Mater. 32, 1907565 (2020). (第一理论作者）

6. J. Chai*, Z. Shao*, H. Wang* (共同一作), C. Ming, W. Oh, T. Ye, Y. Zhang, X. Cao, P. Jin, S. Zhang, and Y.Y. Sun, Ultrafast processes in photochromic material YHxOy studied by excited-state density functional theory simulation, Sci. China Mater. 63, 1579 (2020).

7. S. Lei*, H. Wang* (共同一作), L. Huang, Y.Y. Sun, and S. Zhang, Stacking fault enriching the electronic and transport properties of few-layer phosphorenes and black phosphorus, Nano Lett. 16, 1317 (2016).

8. Y. Li*, T. Wang*, H. Wang* (共同一作), Z. Li, Y. Chen, D. West, R. Sankar, R. Ulaganathan, F. Chou, C. Wetzel, C. Xu, S. Zhang, S. Shi, Enhanced light emission from the ridge of two-dimensional InSe flakes, Nano Lett. 18, 5078 (2018). (第一理论作者)

9. M. Guo, X. Liang, H. Wang^†(通信作者), and J. Zhang^†, Magnetic anisotropy of iridium dimer on two-dimensional materials, Phys. Chem. Chem. Phys. 22, 238 (2020).

10. K. Cheng, M. Wang, S. Wang, N. Liu, J. Xu, H. Wang^†(通信作者), and Y. Su^†, Monolayer Sc₂CF₂ as a Potential Selective and Sensitive NO2 Sensor: Insight from First-Principles Calculations, ACS Omega 7, 9267 (2022).

11. C. Ming, H. Wang, D. West, S. Zhang, and Y. Y. Sun, Defect Tolerance in CsPbI₃: Reconstruction of the Potential Energy Landscape and Band Degeneracy in Spin-Orbit Coupling, J. Mater. Chem. A 10, 3018 (2022).

12. X. Wu, C. Ming, W. Gao, J. Shi, K. Zhao, H. Wang, and Y. Y. Sun, Effect of Liquidlike Cations on Electronic and Defect Properties of Solid Solutions of Cu₂Te and Ag₂Te, Phys. Rev. B 105, 1 (2022).

13. J. H. Ma, C. Needham, H. Wang, A. Neureuther, D. Prendergast, and P. Naulleau, Mechanistic Advantages of Organotin Molecular EUV Photoresists, ACS Appl. Mater. Interfaces 14, 5514 (2022).

14. X. Wu, C. Ming, J. Shi, H. Wang, D. West, S. Zhang, and Y.-Y. Sun, Defects in Statically Unstable Solids: The Case for Cubic Perovskite α-CsPbI₃, Chinese Phys. Lett. 39, 46101 (2022).

15. K. F. Chang, H. Wang, S. M. Poullain, J. González-Vázquez, L. Bañares, D. Prendergast, D. M. Neumark, and S. R. Leone, Conical Intersection and Coherent Vibrational Dynamics in Alkyl Iodides Captured by Attosecond Transient Absorption Spectroscopy, J. Chem. Phys. 156, 114304 (2022).

16. M. Ge, H. Wang, J. Wu, C. Si, J. Zhang, and S. Zhang, Enhanced Valley Splitting of WSe₂ in Twisted van Der Waals WSe₂/CrI₃ Heterostructures, npj Comput. Mater. 8, 32 (2022).

17. R. Besse, H. Wang, D. West, J. L. F. Da Silva, and S. Zhang, Prediction of Effective Photoelectron and Hole Separation in Type-I MoS₂/PtSe₂ van der Waals Junction, J. Phys. Chem. Lett. 13, 6407 (2022).

18. K. F. Chang, H. Wang, S. M. Poullain, D. Prendergast, D. M. Neumark, and S. R. Leone, Mapping Wave Packet Bifurcation at a Conical Intersection in CH₃I by Attosecond XUV Transient Absorption Spectroscopy, J. Chem. Phys. 154, 234301 (2021).

19. K. Chang, M. Reduzzi, H. Wang, S. Poullain, Y. Kobayashi, L. Barreau, D. Prendergast, D. Neumark, and S. Leone, Revealing electronic state-switching at conical intersections in alkyl iodides by ultrafast XUV transient absorption spectroscopy, Nat. Commun. 11, 4042 (2020).

20. K. Cheng, H. Wang, J. Bang, D. West, J. Zhao and S. Zhang, Carrier Dynamics and Transfer across the CdS/MoS₂ Interface upon Optical Excitation, J. Phys. Chem. Lett., 11, 6544 (2020).

21. J. Ma, H. Wang, D. Prendergast, A. Neureuther, and P. Naulleau, Excitation Selectivity in Model Tin-Oxo Resist: A Computational Chemistry Perspective, in Extreme Ultraviolet (EUV) Lithography XI, edited by N. M. Felix and A. Lio, SPIE, 11323, 349–355 (2020).

22. C. Si, D. Choe, W. Xie, H. Wang, Z. Sun, J. Bang, and S. Zhang, Photoinduced vacancy ordering and phase transition in MoTe₂, Nano Lett. 19, 3612 (2019).

23. J. Ma, H. Wang, D. Prendergast, A. Neureuther, and P. Naulleau, Investigating EUV radiation chemistry with first principles quantum chemistry calculations. Proc.SPIE 11147, (2019).

24. B.W. Toulson, M. Borgwardt, H. Wang, F. Lackner, A.S. Chatterley, C.D. Pemmaraju, D.M. Neumark, S.R. Leone, D. Prendergast, and O. Gessner, Probing ultrafast C–Br bond fission in the UV photochemistry of bromoform with core-to-valence transient absorption spectroscopy, Struct. Dyn. 6, 54304 (2019).

25. M. Ge, Y. Su, H. Wang, G. Yang, and J. Zhang, Interface depended electronic and magnetic properties of vertical CrI₃/WSe₂ heterostructures, RSC Adv. 9, 14766 (2019).

26. C. Zhong, Y. Chen, Z.-M. Yu, Y. Xie, H. Wang, S.A. Yang, and S. Zhang, Three-dimensional pentagon carbon with a genesis of emergent fermions, Nature Commun. 8, 15641 (2017).

27. Q. Peng, X. Sun, H. Wang, Y. Yang, X. Wen, C. Huang, S. Liu, and S. De, Theoretical prediction of a graphene-like structure of indium nitride: A promising excellent material for optoelectronics, Appl. Mater. Today 7, 169 (2017).

28. Y. Chen, Y.Y. Sun, H. Wang, D. West, Y. Xie, J. Zhong, V. Meunier, M.L. Cohen, and S. Zhang, Carbon kagome lattice and orbital-frustration-induced metal-insulator transition for optoelectronics, Phys. Rev. Lett. 113, 85501 (2014).

29. D. West, Y.Y. Sun, H. Wang, J. Bang, and S. Zhang, Native defects in second-generation topological insulators: Effect of spin-orbit interaction on Bi₂Se₃, Phys. Rev. B 86, 121201 (2012).

本组成员