Wei Li

@hunau.edu.cn

Hunan Agricultural University (HUNAU)



              

https://researchid.co/damao4361556
180

Scopus Publications

2698

Scholar Citations

26

Scholar h-index

36

Scholar i10-index

Scopus Publications

RECENT SCHOLAR PUBLICATIONS

  • Elucidating the Non-Covalent Interactions that Trigger Interdigitation in Lead-Halide Layered Hybrid Perovskites
    A Maufort, J Cerd, K Van Hecke, D Deduytsche, A Verding, B Ruttens, ...
    Inorganic Chemistry 2024

  • Quasi 3D electronic structures of Dion–Jacobson layered perovskites with exceptional short interlayer distances
    M Maniadi, N Mercier, A Skorokhod, MBH Salah, P Bidaud, P Hudhomme, ...
    Journal of Materials Chemistry C 12 (3), 1061-1068 2024

  • Interlayer Charge Transport in 2D Lead Halide Perovskites from First Principles
    W Li, S Giannini, C Quarti, Z Hou, OV Prezhdo, D Beljonne
    Journal of Chemical Theory and Computation 19 (24), 9403-9415 2023

  • Ab initio quantum dynamics of plasmonic charge carriers
    W Li, T Xue, C Mora-Perez, OV Prezhdo
    Trends in Chemistry 2023

  • MoSe 2/C 60 heterojunction may be efficient for photovoltaic applications: time-domain ab initio analysis of interfacial charge separation and recombination dynamics
    P Zhang, T Xue, Z Wang, W Wei, X Xie, R Jia, W Li
    Inorganic Chemistry Frontiers 10 (24), 7238-7250 2023

  • Beneficial effects of tensile strain on charge carrier lifetime in metal halide perovskites containing halogen vacancies
    Z Wang, P Zhang, W Wei, W Li
    Journal of Materials Chemistry C 11 (41), 14097-14107 2023

  • Mixed Sulfur/Selenium Anions Weaken Electron-Vibrational Interaction in Cu2ZnSn(S,Se)4 Photoabsorber
    P Zhang, B Chang, T Xue, RX Ding, CJ Tong, Z Hou, W Li
    The Journal of Physical Chemistry Letters 14 (1), 107-115 2022

  • Libra: A modular software library for quantum nonadiabatic dynamics
    M Shakiba, B Smith, W Li, M Dutra, A Jain, X Sun, S Garashchuk, ...
    Software Impacts 14, 100445 2022

  • How Good Is the Vibronic Hamiltonian Repetition Approach for Long-Time Nonadiabatic Molecular Dynamics?
    W Li, AV Akimov
    The Journal of Physical Chemistry Letters 13 (41), 9688-9694 2022

  • Nonadiabatic Molecular Dynamics with Extended Density Functional Tight-Binding: Application to Nanocrystals and Periodic Solids
    M Shakiba, E Stippell, W Li, AV Akimov
    Journal of Chemical Theory and Computation 18 (9), 5157-5180 2022

  • Effect of chlorine vacancy on the electronic and optical properties of CsSnCl3 perovskites for optoelectronic applications
    A Duan, F Wang, D Wang, Y Yu, X Xie, W Li
    Chemical Physics Letters 794, 139397 2022

  • Libra: A modular software library for quantum nonadiabatic dynamics [Formula presented]
    M SHAKIBA, B SMITH, W LI, M DUTRA, A JAIN, X SUN, S GARASHCHUK, ...
    Elsevier BV 2022

  • Interplay of structural fluctuations and charge carrier dynamics is key for high performance of hybrid lead halide perovskites
    J Zhan, J Yang, X Xie, OV Prezhdo, W Li
    Inorganic Chemistry Frontiers 9 (21), 5549-5561 2022

  • Weak Anharmonicity Rationalizes the Temperature-Driven Acceleration of Nonradiative Dynamics in Cu2ZnSnS4 Photoabsorbers
    P Zhang, Z Hou, L Jiang, J Yang, WA Saidi, OV Prezhdo, W Li
    ACS Applied Materials & Interfaces 13 (51), 61365-61373 2021

  • Excited-State Dynamics in Metal Halide Perovskites: A Theoretical Perspective
    W Li, Y She, OV Prezhdo
    Halide Perovskites for Photonics, 6-1-6-54 2021

  • Identifying and Passivating Killer Defects in Pb-Free Double Cs2AgBiBr6 Perovskite
    Y She, Z Hou, OV Prezhdo, W Li
    The Journal of Physical Chemistry Letters 12 (43), 10581-10588 2021

  • Atomistic mechanism of passivation of halide vacancies in lead halide perovskites by alkali ions
    W Li, J Zhan, X Liu, J Tang, WJ Yin, OV Prezhdo
    Chemistry of Materials 33 (4), 1285-1292 2021

  • Ab initio nonadiabatic molecular dynamics of charge carriers in metal halide perovskites
    W Li, Y She, AS Vasenko, OV Prezhdo
    Nanoscale 13 (23), 10239-10265 2021

  • Resolving the Mechanism of Oxygen Vacancy Mediated Nonradiative Charge Recombination in Monoclinic Bismuth Vanadate
    Z Chen, Z Liu, J Zhan, Y She, P Zhang, W Wei, C Peng, W Li, J Tang
    Chemical Physics Letters 766, 138342 2021

  • Elucidating the Influence of Sulfur Vacancies on Nonradiative Recombination Dynamics in Cu2ZnSnS4 Solar Absorbers
    Z Chen, PZ Zhang, Y Zhou, X Zhang, X Liu, Z Hou, J Tang, W Li
    The Journal of Physical Chemistry Letters 11 (24), 10354-10361 2020

MOST CITED SCHOLAR PUBLICATIONS

  • Atomic modulation of FeCo–nitrogen–carbon bifunctional oxygen electrodes for rechargeable and flexible all‐solid‐state zinc–air battery
    CY Su, H Cheng, W Li, ZQ Liu, N Li, Z Hou, FQ Bai, HX Zhang, TY Ma
    Advanced Energy Materials 7 (13), 1602420 2017
    Citations: 799

  • Photocatalytic solar fuel production and environmental remediation through experimental and DFT based research on CdSe-QDs-coupled P-doped-g-C3N4 composites
    F Raziq, A Hayat, M Humayun, SKB Mane, MB Faheem, A Ali, Y Zhao, ...
    Applied Catalysis B: Environmental 270, 118867 2020
    Citations: 185

  • Hole Trapping by Iodine Interstitial Defects Decreases Free Carrier Losses in Perovskite Solar Cells: A Time-Domain Ab Initio Study
    W Li, J Liu, FQ Bai, HX Zhang, OV Prezhdo
    ACS Energy Letters 2 (6), 1270-1278 2017
    Citations: 163

  • Grain‐boundary‐induced drastic sensing performance enhancement of polycrystalline‐microwire printed gas sensors
    L Wang, S Chen, W Li, K Wang, Z Lou, G Shen
    Advanced Materials 31 (4), 1804583 2019
    Citations: 144

  • Control of charge recombination in perovskites by oxidation state of halide vacancy
    W Li, YY Sun, L Li, Z Zhou, J Tang, OV Prezhdo
    Journal of the American Chemical Society 140 (46), 15753-15763 2018
    Citations: 135

  • Spin–orbit interactions greatly accelerate nonradiative dynamics in lead halide perovskites
    W Li, L Zhou, OV Prezhdo, AV Akimov
    ACS Energy Letters 3 (9), 2159-2166 2018
    Citations: 120

  • Influence of defects on excited-state dynamics in lead halide perovskites: time-domain ab initio studies
    W Li, R Long, J Tang, OV Prezhdo
    The journal of physical chemistry letters 10 (13), 3788-3804 2019
    Citations: 76

  • Ab initio nonadiabatic molecular dynamics of charge carriers in metal halide perovskites
    W Li, Y She, AS Vasenko, OV Prezhdo
    Nanoscale 13 (23), 10239-10265 2021
    Citations: 73

  • Time-domain ab initio analysis rationalizes the unusual temperature dependence of charge carrier relaxation in lead halide perovskite
    W Li, J Tang, D Casanova, OV Prezhdo
    ACS Energy Letters 3 (11), 2713-2720 2018
    Citations: 72

  • Anharmonicity extends carrier lifetimes in lead halide perovskites at elevated temperatures
    W Li, AS Vasenko, J Tang, OV Prezhdo
    The Journal of Physical Chemistry Letters 10 (20), 6219-6226 2019
    Citations: 69

  • What Makes Hydroxamate a Promising Anchoring Group in Dye-Sensitized Solar Cells: Insights From Theoretical Investigation?
    W Li, LGC Rego, FQ Bai, J Wang, R Jia, LM Xie, HX Zhang
    The Journal of Physical Chemistry Letters 5, 3992-3999 2014
    Citations: 69

  • Passivating Detrimental DX Centers in CH3NH3PbI3 for Reducing Nonradiative Recombination and Elongating Carrier Lifetime
    J Wang, W Li, WJ Yin
    Advanced Materials 32 (6), 1906115 2020
    Citations: 65

  • Theoretical investigation of triphenylamine-based sensitizers with different π-spacers for DSSC
    W Li, J Wang, J Chen, FQ Bai, HX Zhang
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 118 2014
    Citations: 58

  • High-selective sensitive NH3 gas sensor: A density functional theory study
    W Wei, W Li, L Wang
    Sensors and Actuators B: Chemical 263, 502-507 2018
    Citations: 48

  • Planar amine-based dye features the rigidified O-bridged dithiophene π-spacer: A potential high-efficiency sensitizer for dye-sensitized solar cells application
    W Li, FQ Bai, J Chen, J Wang, HX Zhang
    Journal of Power Sources 275, 207-216 2015
    Citations: 47

  • Theoretical investigation and design of high-efficiency dithiafulvenyl-based sensitizers for dye-sensitized solar cells: the impacts of elongating π-spacers and rigidifying
    W Li, J Wang, J Chen, FQ Bai, HX Zhang
    Physical Chemistry Chemical Physics 16 (20), 9458-9468 2014
    Citations: 42

  • Anti-correlation between band gap and carrier lifetime in lead halide perovskites under compression rationalized by ab initio quantum dynamics
    W Li, Z Chen, J Tang, OV Prezhdo
    Chemistry of Materials 32 (11), 4707-4715 2020
    Citations: 38

  • Anionic ancillary ligands in cyclometalated Ru (ii) complex sensitizers improve photovoltaic efficiency of dye-sensitized solar cells: insights from theoretical investigations
    TF Lu, W Li, FQ Bai, R Jia, J Chen, HX Zhang
    Journal of materials chemistry A 5 (30), 15567-15577 2017
    Citations: 37

  • Promising pyridinium ylide based anchors towards high-efficiency dyes for dye-sensitized solar cells applications: Insights from theoretical investigations
    TF Lu, W Li, J Chen, J Tang, FQ Bai, HX Zhang
    Electrochimica Acta 283, 1798-1805 2018
    Citations: 36

  • Theoretical research on the effect of regulated π-conjugation on the photophysical properties of Ir (III) complexes
    LM Xie, FQ Bai, W Li, ZX Zhang, HX Zhang
    Physical Chemistry Chemical Physics 17 (15), 10014-10021 2015
    Citations: 32