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1. D. Kim, S. Yu, F. Zheng, Y. Li, S. Louisia, H. Frei, Lin-Wang Wang, and Peidong Yang, “Selective CO2 Electrocatalysis at the Pseudocapacitive Nanoparticle/Ordered-Ligand Interlayer”, submitted.

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

3. 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

4. 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, in press (2019) html

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

6. 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

7. 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

8. 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

9. 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

10. 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

11. 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

12. 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

13. 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

14. 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

15. 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

16. 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

17. 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, “The nature of dynamic disorder in lead halide perovskite crystals”, arXiv preprint arXiv:1604.08107 (2016) html pdf

18. 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

19. 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

20. 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

21. 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

22. 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

23. 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

24. 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

25. 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

26. 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

27. 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

28. 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

29. 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