郑帆

F. Zheng, L.-W. Wang, A multi k-point nonadiabatic molecular dynamics for periodic systems”, arXiv:2209.10739, (2022)
G. Liu, F. Zheng, J. Li, G. Zeng, Y. Ye, D. Larson, J. Yano, E. Crumlin, J. Ager, L.-W. Wang, F. M. Toma, Investigation and mitigation of degradation mechanisms in Cu₂O photoelectrodes for CO₂ reduction to ethylene”, Nature Energy, accepted (2021)
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 Li-S 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 CH₃NH₃PbI_3-xCl_x”, 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]