Publications

Amy S. McKeown-Green, Helen J. Zeng, Ashley P. Saunders, Jiayi Li, Jenny Hu, Jiaojian Shi, Yuejun Shen, Feng Pan, Jennifer A. Dionne, Tony F. Heinz, Stephen Wu, Fan Zheng, Fang Liu (2024). Millimeter-scale Exfoliation of hBN with Tunable Flake Thickness for Scalable Encapsulation. ACS Applied Nano Materials.

Caihong Zheng(郑彩虹), Fan Zheng (2024). Carrier Transport in 2D Hybrid Organic-Inorganic Perovskites: The Role of Spacer Molecules. J. Phys. Chem. Lett..

Danni Yu, Mengling Pan, Gaoqi Liu, Xianyuan Jiang, Xin Wen (温馨), Wenzhuo Li, Shaojie Chen, Wenjia Zhou, Hao Wang, Yue Lu, Mingyu Ma, Zihao Zang, Peihong Cheng, Qingqing Ji, Fan Zheng, Zhijun Ning (2024). Electron-withdrawing organic ligand for high efficiency all-perovskite tandem solar cells. Nat. Energy.

Fan Zheng, Lin-Wang Wang (2023). Multiple k-Point Nonadiabatic Molecular Dynamics for Ultrafast Excitations in Periodic Systems: The Example of Photoexcited Silicon. Phys. Rev. Lett..

Xincan Cai, Zihan Wang, Yurui Xing, Caihong Zheng(郑彩虹), Pu Yan, Wenda Bao, Tianye Xie(谢天烨), Yuxiong Hu, Yingdong Deng, Yue Zhang, Yifan Wu, Shaoyu Yang, Fan Zheng, Hongti Zhang, Zhu-Jun Wang, Jin Xie (2023). Promotion of the Nucleation of Ultrafine Ni-Rich Layered Oxide Primary Particles by an Atomic Layer-Deposited Thin Film for Enhanced Mechanical Stability. Nano Lett..

Guiji Liu, Fan Zheng, Junrui Li, Guosong Zeng, Yifan Ye, David M. Larson, Junko Yano, Ethan J. Crumlin, Joel W. Ager, Lin-Wang Wang, Francesca M. Toma (2021). Investigation and Mitigation of Degradation Mechanisms in Cu2O Photoelectrodes for CO2 Reduction to Ethylene. Nature Energy.

Dohyung Kim, Sunmoon Yu, Fan Zheng, Inwhan Roh, Yifan Li, Sheena Louisia, Zhiyuan Qi, Gabor A. Somorjai, Heinz Frei, Lin-Wang Wang, Peidong Yang (2020). Selective CO2 Electrocatalysis at the Pseudocapacitive Nanoparticle/Ordered-Ligand Interlayer. Nature Energy.

Fan Zheng, Lin-Wang Wang (2020). Exploring Non-Adiabaticity to CO Reduction Reaction through Ab Initio Molecular Dynamics Simulation. APL Materials.

Fan Zheng, Lin-Wang Wang (2019). Ultrafast Hot Carrier Injection in Au/GaN: The Role of Band Bending and the Interface Band Structure. The Journal of Physical Chemistry Letters.

Fan Zheng, Lin-Wang Wang (2019). Large Polaron Formation and Its Effect on Electron Transport in Hybrid Perovskites. Energy & Environmental Science.

Liu Yue-Yang (2019). Ab Initio Investigation of Charge Trapping Across the Crystalline-Si–Amorphous-SiO2 Interface.

Guoping Gao, Fan Zheng, Feng Pan, Lin-Wang Wang (2018). Theoretical Investigation of 2D Conductive Microporous Coordination Polymers as Li-S Battery Cathode with Ultrahigh Energy Density. Advanced Energy Materials.

Lu You, Fan Zheng, Liang Fang, Yang Zhou, Liang Z. Tan, Zeyu Zhang, Guohong Ma, Daniel Schmidt, Andrivo Rusydi, Le Wang, Lei Chang, Andrew M. Rappe, Junling Wang (2018). Enhancing Ferroelectric Photovoltaic Effect by Polar Order Engineering. Science Advances.

Shi-Jing Gong, Fan Zheng, Andrew M Rappe (2018). Phonon Influence on Bulk Photovoltaic Effect in the Ferroelectric Semiconductor GeTe. PHYSICAL REVIEW LETTERS.

Jianmin Tao, Fan Zheng, Julian Gebhardt, John P. Perdew, Andrew M. Rappe (2017). Screened van Der Waals Correction to Density Functional Theory for Solids. Physical Review Materials.

Liang Z. Tan, Fan Zheng, Andrew M. Rappe (2017). Intermolecular Interactions in Hybrid Perovskites Understood from a Combined Density Functional Theory and Effective Hamiltonian Approach. ACS Energy Letters.

Omer Yaffe, Yinsheng Guo, Liang Z. Tan, David A. Egger, Trevor Hull, Constantinos C. Stoumpos, Fan Zheng, Tony F. Heinz, Leeor Kronik, Mercouri G. Kanatzidis, Jonathan S. Owen, Andrew M. Rappe, Marcos A. Pimenta, Louis E. Brus (2017). Local Polar Fluctuations in Lead Halide Perovskite Crystals. Physical Review Letters.

Shi Liu, Fan Zheng, Andrew M. Rappe (2017). Giant Bulk Photovoltaic Effect in Vinylene-Linked Hybrid Heterocyclic Polymer. The Journal of Physical Chemistry C.

Fan Zheng, Jianmin Tao, Andrew M. Rappe (2017). Frequency-Dependent Dielectric Function of Semiconductors with Application to Physisorption. Physical Review B.

Fan Zheng, Hieu H. Pham, Lin-Wang Wang (2017). Effects of the C-Si/a-SiO textsubscript2 Interfacial Atomic Structure on Its Band Alignment: An emphAb Initio Study. Physical Chemistry Chemical Physics.

Liang Z Tan, Fan Zheng, Steve M Young, Fenggong Wang, Shi Liu, Andrew M Rappe (2016). Shift Current Bulk Photovoltaic Effect in Polar Materials— Hybrid and Oxide Perovskites and Beyond. npj Computational Materials.

Andrew M Rappe, Steve M Young, Fan Zheng (2016). High-Performing Bulk Photovoltaics.

Fan Zheng, John A. Brehm, Steve M. Young, Youngkuk Kim, Andrew M. Rappe (2016). Substantial Optical Dielectric Enhancement by Volume Compression in LiAsSe 2. Physical Review B.

Shi Liu, Fan Zheng, Ilya Grinberg, Andrew M. Rappe (2016). Photoferroelectric and Photopiezoelectric Properties of Organometal Halide Perovskites. The Journal of Physical Chemistry Letters.

Fan Zheng, Liang Z. Tan, Shi Liu, Andrew M. Rappe (2015). Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH textsubscript3 NH textsubscript3 PbI textsubscript3. Nano Letters.

Fan Zheng, Diomedes Saldana-Greco, Shi Liu, Andrew M. Rappe (2015). Material Innovation in Advancing Organometal Halide Perovskite Functionality. The Journal of Physical Chemistry Letters.

Steve M. Young, Fan Zheng, Andrew M. Rappe (2015). First-Principles Materials Design of High-Performing Bulk Photovoltaics with the Li Nb O 3 Structure. Physical Review Applied.

Jianmin Tao, Shi Liu, Fan Zheng, Andrew M. Rappe (2015). Quantum Pressure and Chemical Bonding: Influence of Magnetic Fields on Electron Localization. Physical Review B.

Shi Liu, Fan Zheng, Nathan Z. Koocher, Hiroyuki Takenaka, Fenggong Wang, Andrew M. Rappe (2015). Ferroelectric Domain Wall Induced Band Gap Reduction and Charge Separation in Organometal Halide Perovskites. The Journal of Physical Chemistry Letters.

John A. Brehm, Steve M. Young, Fan Zheng, Andrew M. Rappe (2014). First-Principles Calculation of the Bulk Photovoltaic Effect in the Polar Compounds LiAsS2, LiAsSe2, and NaAsSe2. The Journal of Chemical Physics.

Fan Zheng, Hiroyuki Takenaka, Fenggong Wang, Nathan Z Koocher, Andrew M Rappe (2014). First-Principles Calculation of the Bulk Photovoltaic Effect in CH3NH3PbI3 and CH3NH3PbI3– x Cl x. The Journal of Physical Chemistry Letters.

Steve M. Young, Fan Zheng, Andrew M. Rappe (2013). Prediction of a Linear Spin Bulk Photovoltaic Effect in Antiferromagnets. Physical Review Letters.

Steve M. Young, Fan Zheng, Andrew M. Rappe (2012). First-Principles Calculation of the Bulk Photovoltaic Effect in Bismuth Ferrite. Physical Review Letters.