Han Wang



课题组长  研究介绍  发表论文  本组成员




通讯地址:物质学院8号楼305 | SPST 8-305



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




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 (as)到皮秒(ps)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。




本课题组长期诚聘助理研究员、博士后研究员、硕博连读研究生。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


Postdoc, and graduate student positions are   available in my group. If interested, please contact Han Wang by email: wanghan3@shanghaitech.edu.cn.


1.      H. Wang, J. Bang, 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”,Nat. Commun.7, 11504 (2016).


2.      G. M. Su*, H. Wang*, B.R. Barnett, J.R. Long, D. Prendergast, and W. Drisdell, Backbonding contributions to small molecule chemisorption in a metal–organic framework with open copper(i) centers”,Chem. Sci. 12, 2156 (2021). (*) co-first authors


3.      J. Ma*, H. Wang*, 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). (*) co-first authors



4.      J. Chai*, Z. Shao*, H. Wang*, 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). (*) co-first authors


5.      M. Guo, X. Liang, H. Wang, and J. Zhang, “Magnetic anisotropy of iridium dimer on two dimensional materials” , Phys. Chem. Chem. Phys. 22, 238 (2020). () corresponding authors


6.      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).


7.      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, 6996–7001 (2019).


8.      Y. Li*, T. Wang*,  H. Wang*, 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). (*) co-first authors


9.      S. Lei*, H. Wang*, 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). (*) co-first authors


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


11.   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).


12.   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).


13.   K. 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).


14.   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).


15.   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).


16.   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).


17.   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).


18.   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).


19.   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, 3612–3617 (2019).


20.   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”, Nat. Commun.8, 15641 (2017).


21.   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. Today7, 169 (2017).


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


23.   D. West, Y.Y. Sun, H. Wang, J. Bang, and S.B. Zhang, “Native defects in second-generation topological insulators: effect of spin-orbit interaction on Bi2Se3”, Phys. Rev. B86,121201(2012).