[1] Teng-Fei Lu,
Weibin Chu, Sraddha Agrawal, Zhihua Zhang*, Oleg V. Prezhdo*. Lattice
Distortion and Low-Frequency Anharmonic Phonons Suppress Charge Recombination
in Lead Halide Perovskites upon Pseudohalide Doping: Time-Domain Ab Initio
Analysis. J.
Phys. Chem. Lett. 2023, 14,
10685-10692.
[2] Teng-Fei Lu,
Sraddha Agrawal, Marina Tokina, Weibin Chu, Daniel Hirt, Patrick E. Hopkins,
and Oleg V. Prezhdo*. Control of Charge Carrier Relaxation at the Au/WSe2 Interface by Ti and TiO2 Adhesion Layers: Ab Initio Quantum
Dynamics. ACS
Appl. Mater. Interfaces, 2022, 14, 51,
57197.
[3] Teng-Fei Lu,
Shriya Gumber, Marina V. Tokina, John A. Tomko, Patrick E. Hopkins and Oleg
V. Prezhdo*. Electron-Phonon Relaxation at the Au/WSe2 Interface
is Significantly Accelerated by a Ti Adhesion Layer: Time-Domain Ab Initio
Analysis. Nanoscale, 2022, 14, 10514.
[4] Teng-Fei Lu,
Yi-Siang Wang, John A. Tomko, Patrick E. Hopkins, Hong-Xing Zhang*, Oleg V.
Prezhdo*. Control of Charge Carrier Dynamics in Plasmonic Au Films by TiOx Substrate Stoichiometry. J.
Phys. Chem. Lett., 2020, 11, 1419-1427.
[5] Teng-Fei Lu,
Wei Li*, Fu-Quan Bai, Ran Jia, Jie Chen, Hong-Xing Zhang*. Anionic Ancillary
Ligands in Cyclometalated Ru(II) Complex Sensitizers Improve Photovoltaic
Efficiency of Dye-Sensitized Solar Cells: Insights from Theoretical
Investigations. J.
Mater. Chem. A, 2017, 5, 15567.
[6] Teng-Fei Lu, Kun Wang, Xiaoming Han, Yan
Cui, Hualong Tao, Ming He, Zhihua Zhang*, Bin He. The structure-photovoltaic
property relationship of arylamine-modified ruthenium polypyridyl sensitizers
in dye-sensitized solar cell: probed by DFT and TD-DFT. Struct. Chem., 2025, DOI: 10.1007/s11224-024-02447-6.
[7 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.
[8] Teng-Fei Lu,
Wei Li, Jie Chen, Fu-Quan Bai, Jian Wang, Ling-Jun He, Hong-Xing Zhang*.
Regulating Ancillary Ligands of Ru(II) Complexes with Square-planar
Quadridentate Ligands for More Efficient Sensitizers in Dye-Sensitized Solar
Cells: Insights from Theoretical Investigations. Phys. Chem. Chem. Phys., 2016, 18, 29591.
[9] 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.
[10]
Wei Li, Wenhui Ren, Zhi Chena, 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. Sol.
Energy, 2019, 188,
742-749.
[11]
Kun Wang, Teng-Fei
Lu*, Yao Liang, Yang Wen, Yan
Cui, Hualong Tao, Ming He, Zhihua Zhang*. Optimizing Photovoltaic
Performance of D-π-A-Type Organic Dye: a DFT/TD-DFT Study on Promising
Aromatic Heterocycles Anchoring Groups. Mat. Sci. Semicon. Proc., 2025, 192, 109399.
[12]
Danqi Zhao, Yang Wen, Zhiqiang Li, Yan Cui, Yimin Zhao, Teng-Fei Lu*, Ming He, Bo Song, Zhihua Zhang*. First?principles study:
enhancement of WS2 monolayer adsorption of toxic gases by doping
with Cu atom. Struct. Chem., 2025, < |
