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Wei Li, Xu Zhang, Gang Lu*. Unraveling Photoexcitation Dynamics at “Dots-in-a-Perovskite” Heterojunctions from First-Principles. J. Mater. Chem. A, 2019, 7, 18012-18019.
Wei Li, Wenhui Ren, Zhi Chen, Teng-Fei Lu*, Lei Deng, Jianfeng Tang, Xingming Zhang*, Liang Wang*, Fu-Quan Bai. Theoretical design of porphyrin dyes with electron-deficit heterocycles towards near-IR light sensitization in dye-sensitized solar cells. Solar Energy, 2019, 188, 742-749.
Wei Li*, Run Long*, Jianfeng Tang*, Oleg V. Prezhdo*. Influence of Defects on the Excited State Dynamics in Lead Halide Perovskites: Time-domain Ab Initio Studies (Invited Perspective), J. Phys. Chem. Lett., 2019, 10, 3788-3804. (Journal Cover, ACS Editors’ Choice)
Wei Li, Yi-Yang Sun, Zhaohui Zhou, Linqiu Li, Jianfeng Tang*, Oleg V. Prezhdo*. Control of Charge Recombination in Perovskites by Oxidation State of Halide Vacancy. J. Am. Chem. Soc., 2018, 140, 15753-15763.
Wei Li*, Jianfeng Tang, David Casanova, Oleg V. Prezhdo*. Time-Domain Ab Initio Analysis Rationalizes the Unusual Temperature Dependence of Charge Carrier Relaxation in Lead Halide Perovskite. ACS Energy Lett., 2018, 3, 2713-2720.
Wei Li, Liujiang Zhou, Oleg V. Prezhdo*, Alexey V. Akimov*. Spin–Orbit Interactions Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites. ACS Energy Lett., 2018, 3, 2159-2166.
Wei Li*, Run Long, Zhufeng Hou, Jianfeng Tang, Oleg V. Prezhdo*. Influence of Encapsulated Water on Luminescence Energy, Line Width, and Lifetime of Carbon Nanotubes: Time Domain Ab Initio Analysis. J. Phys. Chem. Lett., 2018, 9, 4006-4013.
Wei Li*, Teng-Fei Lu, Wen-Hui Ren, Lei Deng, Xingming Zhang, Liang Wang, Jianfeng Tang*, Aleksey E. Kuznetsov*. Influence of Exciton-Delocalizing Ligands on the Structural, Electronic, and Spectral Features of the Cd33S33 Quantum Dot: Insights from Computational Studies. J. Mater. Chem. C, 2018, 6, 8751-8761.
Teng-Fei Lu, Wei Li*, Hong-Xing Zhang*. Rational design of metal-free organic D-π-A dyes in dye-sensitized solar cells: Insight from density functional theory (DFT) and time-dependent DFT (TD-DFT) investigations. Org. Electron., 2018, 59, 131-139.
Teng-Fei Lu, Wei Li*, Jie Chen, Jianfeng Tang, Fu-Quan Bai, Hong-Xing Zhang*. Promising pyridinium ylide based anchors towards high-efficiency dyes for dye-sensitized solar cells applications: Insights from theoretical investigations. Electrochim. Acta, 2018, 283, 1798-1805.
Wei Li, Yi-Yang Sun, Zhaohui Zhou, Linqiu Li, Jianfeng Tang*, Oleg V. Prezhdo*. Control of Charge Recombination in Perovskites by Oxidation State of Halide Vacancy. Journal of American Chemical Society, 2018, doi: 10.1021/jacs.8b08448.
Wei Li*, Jianfeng Tang, David Casanova, Oleg V. Prezhdo*. Time-Domain Ab Initio Analysis Rationalizes the Unusual Temperature Dependence of Charge Carrier Relaxation in Lead Halide Perovskite. ACS Energy Letters, 2018, 3, 2713-2720.
Wei Li, Liujiang Zhou, Oleg V. Prezhdo*, Alexey V. Akimov*. Spin–Orbit Interactions Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites. ACS Energy Letters. 2018, 3, 2159-2166.
Wei Li*, Run Long, Zhufeng Hou, Jianfeng Tang, Oleg V. Prezhdo*. Influence of Encapsulated Water on Luminescence Energy, Line Width, and Lifetime of Carbon Nanotubes: Time Domain Ab Initio Analysis. Journal of Physical Chemistry Letters. 2018, 9, 4006-4013.
Wei Li*, Teng-Fei Lu, Wen-Hui Ren, Lei Deng, Xingming Zhang, Liang Wang, Jianfeng Tang*, Aleksey E. Kuznetsov*. Influence of Exciton-Delocalizing Ligands on the Structural, Electronic, and Spectral Features of the Cd33S33 Quantum Dot: Insights from Computational Studies. Journal of Materials Chemistry C, 2018, 6, 8751-8761.
Wei Li, Jin Liu, Fu-Quan Bai, Hong-Xing Zhang*, Oleg V. Prezhdo*. Hole Trapping by Iodine Interstitial Defects Decreases Free Carrier Losses in Perovskite Solar Cells: A Time-Domain Ab Initio Study. ACS Energy Lett., 2017, 2, 1270-1278.
Teng-Fei Lu, Wei Li*, Fu-Quan Bai, Ran Jia, Jie Chen*, Hong-Xing Zhang*. Anionic Ancillary Ligands in Cyclometalated Ru (II) Complexes Sensitizers Improves the Photovoltaic Efficiency of Dye-sensitized Solar Cells: Insights from Theoretical Investigations. J. Mater. Chem. A, 2017, 5, 15567-15577.
Wei Li, Fu-Quan Bai*, Jie Chen, Jian Wang, Hong-Xing Zhang*. Planar amine-based dye features the rigidified O-bridged dithiophene π-spacer: A potential high-efficiency sensitizer for dye-sensitized solar cells application. J. Power Sources, 2015, 275, 207-216.
Wei Li, Luis GC Rego, Fu-Quan Bai*, Jian Wang, Ran Jia, Li-Ming Xie, Hong-Xing Zhang*. What Makes Hydroxamate a Promising Anchoring Group in Dye-Sensitized Solar Cells? Insights from Theoretical Investigation. J. Phys. Chem. Lett., 2014, 5, 3992-3999.
Wei Li, Jian Wang, Jie Chen, Fu-Quan Bai*, Hong-Xing Zhang*. Theoretical investigation and design of high-efficiency dithiafulvenyl-based sensitizers for dye-sensitized solar cells: the impacts of elongating π-spacers and rigidifying dithiophene. Phys. Chem. Chem. Phys., 2014, 16, 9458-9468.
Wei Li, Luis GC Rego, Fu-Quan Bai*, Chui-Peng Kong, Hong-Xing Zhang*. Theoretical investigation of the adsorption, IR, and electron injection of hydroxamate anchor at the TiO2 anatase (1 0 1) surface RSC Adv., 2014, 4, 19690-19693.
Wei Li, Jian Wang, Jie Chen, Fu-Quan Bai, Hong-Xing Zhang*. Theoretical investigation of triphenylamine-based sensitizers with different π-spacers for DSSC. Spectrochimica acta. Part A, 2014, 118, 1144-1151.
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