[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, DOI: s11224-025-02488-5.
[13]
Hui Liu, Zhiqiang Li, Xilin Wang, Jianan Wang, Hualong Tao, Yan Cui, Yao
Liang, Teng-Fei
Lu*, ZhiHua Zhang, Ming He, Bo
Song, Alexander Nikiforov. The charge compensation mechanism and structure
stability study of Li2Mn15/16TM1/16O3 (TM=Cr, Mo, W). J.
Solid State Chem., 2024, 340, 125018.
[14]
Xilin Wang, Zhiqiang Li, Yang Wen, Yan Cui, Zhihua Zhang, Teng-Fei Lu*, Ming He, Bo Song, Alexander Nikiforov. The Photocatalytic Performance
Study of La Doping AgNbO3 by Electronic Structure and the Carrier
Lifetime. J.
Solid State Chem., 2023, 328, 124371.
[15]
Wei Li, Teng-Fei Lu, Wenhui Ren, Lei Deng, Xingming Zhang, Liang Wang, Jianfeng Tang*,
Aleksey E. Kuznetsov. Influence of an Exciton-Delocalizing Ligand on the
Structural, Electronic, and Spectral Features of the Cd33S33 Quantum Dot: Insights from Computational Studies. J. Mater. Chem. C, 2018, 6, 8751-8761.
[16]
David H. Olson, Maria G. Sales, John A. Tomko, Teng-Fei Lu,
Oleg V. Prezhdo, Stephen J. McDonnell, Patrick E. Hopkins*. Band Alignment
and Defects Influence the Electron-Phonon Heat Transport Mechanisms across Metal
Interfaces. Appl.
Phys. Lett., 2021, 118, 163503.
[17]
Xilin Wang, Hui Liu, Zhiqiang Li, Longxian Jiao, Yuxue Lin, Yan Cui, Teng-Fei Lu,
Zhihua Zhang*, Ming He, Bo Song, Alexander Nikiforov. Electronic Structure
and Possible Phase Transition Mechanism of Different Phases for Perovskite
Structured AgNbO3. J.
Mol. Struct., 2023, 1292,
136177.
[18]
Shuang Zheng, Zhiqiang Li, Teng-Fei Lu, Jiajun Wang, Yaru Wang, Yan Cui, Zhihua Zhang*, Ming He, Bo Song.
First-Principles Study on Electronic and Optical Properties of Sn-Doped
Topological Insulator Bi2Se3. Comput. Theor. Chem., 2023, 1225, 114170.
[19]
Danqi Zhao, Yang Wen, Zhiqiang Li, Yan Cui, Yimin Zhao, Teng?Fei Lu,
Ming He, Bo Song, Zhihua Zhang. Theoretical study of adsorption of gas (CO,
CO2, NH3) by metal (Au, Ag, Cu)?doped single?layer WS2. J.
Mol. Model., 2024, 30, 322.
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