Fan Zheng



课题组长  研究介绍  发表论文  本组成员








2006-2010 中国科学技术大学化学物理系 本科

2010-2016 美国宾西法尼亚大学化学系 博士

2016-2021 美国劳伦斯国家实验室 博士后

2021.9 上海科技大学物质科学与技术学院 助理教授,研究员




·       新型钙钛矿太阳能电池热载流子冷却和大型极化子

·       材料界面和表面电荷传输的过程

·       低维钙钛矿材料

·       第一性原理计算等离激元(plasmon)对于于催化反应的应用

·       二维纳米材料自旋演化过程





See Google   Scholar for full publications.

·       D. Kim, S. Yu, F.   Zheng, I. Roh, Y. Li, S. Louisia, Z. Qi, G. A. Somorjai, H. Frei, L.-W.   Wang, and P. Yang, “Selective CO2 electrocatalysis at the pseudocapacitive   nanoparticle/ordered-ligand interlayer”, Nature Energy, 5, 1032 (2020)   [html]

·       F.   Zheng,   L.-W. Wang, “Exploring non-adiabaticity to CO reduction reaction through ab   initio molecular dynamics simulation”, APL Materials, 8, 041115 (2020)   [html]

·       Y. Zhang, J. Kang, F. Zheng, P. Gao, S. Zhang, L.-W.   Wang, “Borophosphene: a New Anisotropic Dirac Cone Monolayer with High Fermi   Velocity and Unique Feature of Self-Doping”, J. Phys. Chem. Lett., 10,   6656 (2019) [html]

·         F. Zheng, L.-W.   Wang, “Ultrafast Hot Carrier Injection in Au/GaN: The Role of Band Bending   and the Interface Band Structure”, J. Phys. Chem. Lett, ASAP (2019) [html][pdf]

·         W. Bao, X. Liu, F. X., F. Zheng,   R. Tao, S. Wang, Y. Xia, M. Zhao, J. Kim, S. Yang, Q. Li, Y. Wang, Y. Wang,   L.-W. Wang, A. H. MacDonald, and X. Zhang, “Observation of Rydberg exciton   polaritons and their condensate in a perovskite cavity”, PNAS, 201909948   (2019) [html]

·         F. Zheng, L.-W.   Wang, “Large polaron formation and its effect to electron transport in   CH3NH3PbI3”, Energy & Environmental Science, 12, 1219 (2019) [html][pdf]

·         Y. Liu, F. Zheng, X. Jiang,   J.-W. Luo, S.-S. Li, L.-W. Wang, “Ab initio investigation of charge trapping   across the crystalline-Si/amorphous-SiO2 interfac”, Phys. Rev. Applied,   11, 044058 (2019) [html][pdf]

·         G. Gao, F. Zheng, F. Pan,   L.-W. Wang, “Theoretical Investigation of 2D Conductive Microporous   Coordination Polymers as LS Battery Cathode with Ultrahigh Energy Densiy”, Advanced   Energy Materials, 8, 1801823, (2018) [html][pdf]

·         Shi-Jing Gong, F. Zheng, A.   M. Rappe, “Phonon Influence on Bulk Photovoltaic Effect in the Ferroelectric   Semiconductor GeTe”, Phys. Rev. Lett., 121, 017402 (2018) [html][pdf]

·         L. You*, F. Zheng*, L. Fang,   Y. Zhou, L. Z. Tan, Z. Zhang, G. Ma, D. Schmidt, A. Rusydi, L. Wang, L.   Chang, A. M. Rappe, J. Wang, “Enhancing ferroelectric photovoltaic effect by   polar order engineering”, Science Advances, 4, eaat3438 (2018) [html][pdf]

·         F. Zheng, H. Pham,   and L.-W. Wang, “Effects of the c-Si/a-SiO2 interfacial atomic structure on   its band alignment: an ab initio study”, Phys. Chem. Chem. Phys. 19   32617 (2017) [html][pdf]

·         F. Zheng, J. Tao,   and A. M. Rappe, “Frequency-dependent dielectric function of semiconductors   with application to physisorption”, Phys. Rev. B 95, 035203 (2017) [html][pdf]

·         F. Zheng*, S. Liu*,   A. M. Rappe, “Giant Bulk Photovoltaic Effect in Vinylene-Linked Hybrid   Heterocyclic Polymer”, J. Phys. Chem. C, 121, 6500 (2017) [html][pdf]

·         J. Tao, F. Zheng, J.   Gebhardt, A. M. Rappe, “Screened van der Waals correction to density   functional theory for solids”, Phys. Rev. Mat., 1, 020802 (R) (2017) [html][pdf]

·         L. Z. Tan, F. Zheng, A. M.   Rappe, “Intermolecular Interactions in Hybrid Perovskites Understood from a   Combined Density Functional Theory and Effective Hamiltonian Approach”, ACS   Energy Lett., 2, 937 (2017) [html][pdf]

·         O. Yaffe, Y. Guo, L. Z. Tan, D. A   Egger, T. Hull, C. C Stoumpos, F. Zheng, T. F Heinz, L. Kronik, M. G Kanatzidis,   J. S Owen, A. M Rappe, M. A Pimenta, L. E Brus, “Local polar fluctuations in   lead halide perovskite crystals”, Phys. Rev. Lett., 118, 136001 (2017)   [html][pdf]

·         F. Zheng, J. A.   Brehm, S. M. Young, Y. Kim and A. M. Rappe, “Substantial Optical Dielectric   Enhancement by Volume Compression in LiAsSe2”,Phys. Rev. B 93, 195210   (2016) [html][pdf]

·         S. Liu, F. Zheng, I.   Grinberg, and A. M. Rappe, “Photoferroelectric and Photopiezoelectric   Properties of Organometal Halide Perovskites”, J. Phys. Chem. Lett. 7,   1460 (2016) [html][pdf]

·         F. Wang, S. M. Young, F. Zheng,   I. Grinberg, and A. M. Rappe, “Substantial Bulk Photovoltaic Effect   Enhancement via Nanolayering”, Nat. Commun. 7:10419 (2016) [html][pdf]

·         L. Z. Tan, F. Zheng, S. M.   Young, F. Wang, S. Liu, A. M. Rappe, “Shift current bulk photovoltaic effect   in polar materials hybrid and oxide perovskites and beyond”, npj   Computational Materials, 2, 16026 (2016) [html][pdf]

·         F. Zheng, D.   Saldana-Greco, S. Liu, A. M. Rappe, “Material Innovation in Advancing   Organometal Halide Perovskite Functionality”, J. Phys. Chem. Lett. 6,   4862 (2015) [html][pdf]

·         S. M. Young, F. Zheng, A. M.   Rappe, “First-principles Material Design of High-Performing Bulk   Photovoltaics with the LiNbO3 Structure”, Phys. Rev. Applied 4, 054004   (2015) [html][pdf]

·         F. Zheng, L. Z. Tan,   S. Liu, and A. M. Rappe, “Rashba Spin-Orbit Coupling Enhanced Carrier   Lifetime in CH3NH3PbI3”, Nano. Lett., 15, 7794 (2015) [html][pdf]

·         J. Tao. S. Liu, F. Zheng, and   A. M. Rappe, “Quantum Pressure and Chemical Bonding: Influence of Magnetic   Fields on Electron Localization”, Phys. Rev. B Rapid Comm. 92, 060401   (2015) [html][pdf]

·         S. Liu, F. Zheng, N. Z.   Koocher, H. Takenaka, F. Wang, and A. M. Rappe, “Ferroelectric Domain Wall   Induced Band Gap Reduction and Charge Separation in Organometal Halide   Perovskite”, J. Phys. Chem. Lett. 6, 693 (2015) [html][pdf]

·         F. Zheng, H.   Takenaka, F. Wang, N. Z. Koocher, and A. M. Rappe, “First-principles   Calculations of the Bulk Photovoltaic Effect in CH3NH3PbI3 and   CH3NH3PbI3-xClx”, J. Phys. Chem. Lett. 6, 31 (2015) [html][pdf]

·         J. A. Brehm, S. M. Young, F.   Zheng, and A. M. Rappe, “First-principles calculation of the bulk   photovoltaic effect in the polar compounds LiAsS2, LiAsSe2, and NaAsSe2”, J.   Chem. Phys. 141, 204704 (2014) [html][pdf]

·         S. M. Young, F. Zheng, and A.   M. Rappe, “Prediction of a Linear Spin Bulk Photovoltaic Effect in   Antiferromagnets”, Phys. Rev. Lett. 110, 057201 (2013) [html] [pdf]

·         S. M. Young, F. Zheng, and A.   M. Rappe, “First-Principles Calculation of the Bulk Photovoltaic Effect in   Bismuth Ferrite”, Phys. Rev. Lett. 109, 236601 (2012) [html] [pdf]

*   Equally contributed