Photoinduced Electron–Nuclear Dynamics of Fullerene and Its Monolayer Networks in Solvated Environments

Xu, Qiang; Weinberg, Daniel; Okyay, Mahmut Sait; Choi, Min; Del Ben, Mauro; Wong, Bryan M.

doi:10.1021/jacs.4c12952

Title: Photoinduced Electron–Nuclear Dynamics of Fullerene and Its Monolayer Networks in Solvated Environments

Journal Article · 09 December 2024 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.4c12952 · OSTI ID:2480606

^[1];

^[2]; Okyay, Mahmut Sait ^[1]; Choi, Min ^[1]; Del Ben, Mauro ^[2];

^[1]

Department of Chemistry, Department of Physics and Astronomy, and Materials Science and Engineering Program, University of California-Riverside, Riverside, California 92521, United States
Applied Mathematics and Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

Not Available

View Journal Article

Cite

Export

Save

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0022209

OSTI ID:: 2480606

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 51 Vol. 146; ISSN 0002-7863

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (48)

Femtochemistry: Atomic-Scale Dynamics of the Chemical Bond Using Ultrafast Lasers (Nobel Lecture) Zewail, Ahmed H. Angewandte Chemie International Edition, Vol. 39, Issue 15, p. 2586-2631 https://doi.org/10.1002/1521-3773(20000804)39:15<2586::AID-ANIE2586>3.0.CO;2-O	journal	August 2000
Space-time resolved reflectivity measurements of picosecond laser-pulse induced phase transitions in (111) silicon surface layers Yen, R.; Liu, J. M.; Kurz, H. Applied Physics A Solids and Surfaces, Vol. 27, Issue 3 https://doi.org/10.1007/BF00616666	journal	March 1982
Highly in-plane anisotropic optical properties of fullerene monolayers Yuan, Danwen; Pi, Hanqi; Jiang, Yi Science China Physics, Mechanics & Astronomy, Vol. 66, Issue 4 https://doi.org/10.1007/s11433-022-2032-7	journal	March 2023
Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set Pemmaraju, C. D.; Vila, F. D.; Kas, J. J. Computer Physics Communications, Vol. 226 https://doi.org/10.1016/j.cpc.2018.01.013	journal	May 2018
A DFT study of the electronic, optical, and mechanical properties of a recently synthesized monolayer fullerene network Tromer, Raphael M.; Ribeiro, Luiz A.; Galvão, Douglas S. Chemical Physics Letters, Vol. 804 https://doi.org/10.1016/j.cplett.2022.139925	journal	October 2022
Recent advances in photocatalytic carbon-based materials for enhanced water splitting under visible-light irradiation Sahani, Shalini; Malika Tripathi, Kumud; Il Lee, Tae Energy Conversion and Management, Vol. 252 https://doi.org/10.1016/j.enconman.2021.115133	journal	January 2022
Applications of carbon materials in photovoltaic solar cells Zhu, Hongwei; Wei, Jinquan; Wang, Kunlin Solar Energy Materials and Solar Cells, Vol. 93, Issue 9, p. 1461-1470 https://doi.org/10.1016/j.solmat.2009.04.006	journal	September 2009
Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory Mattiat, Johann; Luber, Sandra Journal of Chemical Theory and Computation, Vol. 18, Issue 9 https://doi.org/10.1021/acs.jctc.2c00644	journal	August 2022
Velocity-Gauge Real-Time Time-Dependent Density Functional Tight-Binding for Large-Scale Condensed Matter Systems Xu, Qiang; Del Ben, Mauro; Sait Okyay, Mahmut Journal of Chemical Theory and Computation, Vol. 19, Issue 22 https://doi.org/10.1021/acs.jctc.3c00689	journal	November 2023
A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations Bonafé, Franco P.; Aradi, Bálint; Hourahine, Ben Journal of Chemical Theory and Computation, Vol. 16, Issue 7 https://doi.org/10.1021/acs.jctc.9b01217	journal	June 2020
Photoinduced Electron Injection in a Fully Solvated Dye-Sensitized Photoanode: A Dynamical Semiempirical Study Menzel, Jan Paul; Papadopoulos, Anastasios; Belić, Jelena The Journal of Physical Chemistry C, Vol. 124, Issue 51 https://doi.org/10.1021/acs.jpcc.0c09551	journal	December 2020
Stability of Tin- versus Lead-Halide Perovskites: Ab Initio Molecular Dynamics Simulations of Perovskite/Water Interfaces Kaiser, Waldemar; Ricciarelli, Damiano; Mosconi, Edoardo The Journal of Physical Chemistry Letters, Vol. 13, Issue 10 https://doi.org/10.1021/acs.jpclett.2c00273	journal	March 2022
Unveiling Long-Lived Hot-Electron Dynamics via Hyperbolic Meta-antennas Dhama, Rakesh; Habib, Mohsin; Rashed, Alireza R. Nano Letters, Vol. 23, Issue 8 https://doi.org/10.1021/acs.nanolett.2c03922	journal	March 2023
Electron Localization and Mobility in Monolayer Fullerene Networks Capobianco, Amedeo; Wiktor, Julia; Landi, Alessandro Nano Letters, Vol. 24, Issue 27 https://doi.org/10.1021/acs.nanolett.4c01695	journal	May 2024
Grain Transformation and Degradation Mechanism of Formamidinium and Cesium Lead Iodide Perovskite under Humidity and Light Ho, Kevin; Wei, Mingyang; Sargent, Edward H. ACS Energy Letters, Vol. 6, Issue 3 https://doi.org/10.1021/acsenergylett.0c02247	journal	February 2021
Ultrafast Electron Microscopy of Nanoscale Charge Dynamics in Semiconductors Yannai, Michael; Dahan, Raphael; Gorlach, Alexey ACS Nano, Vol. 17, Issue 4 https://doi.org/10.1021/acsnano.2c10481	journal	February 2023
Ultrafast Studies of Electron Dynamics in Semiconductor and Metal Colloidal Nanoparticles: Effects of Size and Surface Zhang, Jin Z. Accounts of Chemical Research, Vol. 30, Issue 10 https://doi.org/10.1021/ar960178j	journal	October 1997
Understanding TiO ₂ Photocatalysis: Mechanisms and Materials Schneider, Jenny; Matsuoka, Masaya; Takeuchi, Masato Chemical Reviews, Vol. 114, Issue 19 https://doi.org/10.1021/cr5001892	journal	May 2014
Why Oxygen Increases Carrier Lifetimes but Accelerates Degradation of CH ₃ NH ₃ PbI ₃ under Light Irradiation: Time-Domain Ab Initio Analysis He, Jinlu; Fang, Wei-Hai; Long, Run Journal of the American Chemical Society, Vol. 142, Issue 34 https://doi.org/10.1021/jacs.0c06769	journal	July 2020
Agglomeration Drives the Reversed Fractionation of Aqueous Carbonate and Bicarbonate at the Air–Water Interface Devlin, Shane W.; Jamnuch, Sasawat; Xu, Qiang Journal of the American Chemical Society, Vol. 145, Issue 41 https://doi.org/10.1021/jacs.3c05093	journal	September 2023
Synergistic Role of Water and Oxygen Leads to Degradation in Formamidinium-Based Halide Perovskites Hidalgo, Juanita; Kaiser, Waldemar; An, Yu Journal of the American Chemical Society https://doi.org/10.1021/jacs.3c05657	journal	November 2023
Revealing the Origin of Fast Electron Transfer in TiO ₂ -Based Dye-Sensitized Solar Cells Wei, Hai; Luo, Jun-Wei; Li, Shu-Shen Journal of the American Chemical Society, Vol. 138, Issue 26 https://doi.org/10.1021/jacs.6b03524	journal	June 2016
Control of Charge Recombination in Perovskites by Oxidation State of Halide Vacancy Li, Wei; Sun, Yi-Yang; Li, Linqiu Journal of the American Chemical Society, Vol. 140, Issue 46 https://doi.org/10.1021/jacs.8b08448	journal	October 2018
Attosecond spectroscopy in condensed matter Cavalieri, A. L.; Müller, N.; Uphues, Th. Nature, Vol. 449, Issue 7165 https://doi.org/10.1038/nature06229	journal	October 2007
Real-time observation of valence electron motion Goulielmakis, Eleftherios; Loh, Zhi-Heng; Wirth, Adrian Nature, Vol. 466, Issue 7307 https://doi.org/10.1038/nature09212	journal	August 2010
Carbon-based electronics Avouris, Phaedon; Chen, Zhihong; Perebeinos, Vasili Nature Nanotechnology, Vol. 2, Issue 10 https://doi.org/10.1038/nnano.2007.300	journal	September 2007
What will it take to observe processes in 'real time'? Leone, Stephen R.; McCurdy, C. William; Burgdörfer, Joachim Nature Photonics, Vol. 8, Issue 3 https://doi.org/10.1038/nphoton.2014.48	journal	February 2014
Ultrafast charge transfer coupled with lattice phonons in two-dimensional covalent organic frameworks Kim, Tae Wu; Jun, Sunhong; Ha, Yoonhoo Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-09872-w	journal	April 2019
Ultrafast and persistent photoinduced phase transition at room temperature monitored by streaming powder diffraction Hervé, Marius; Privault, Gaël; Trzop, Elzbieta Nature Communications, Vol. 15, Issue 1 https://doi.org/10.1038/s41467-023-44440-3	journal	January 2024
Ultrafast hot-hole injection modifies hot-electron dynamics in Au/p-GaN heterostructures Tagliabue, Giulia; DuChene, Joseph S.; Abdellah, Mohamed Nature Materials, Vol. 19, Issue 12 https://doi.org/10.1038/s41563-020-0737-1	journal	July 2020
Correlated electron–nuclear dynamics of photoinduced water dissociation on rutile TiO2 You, Peiwei; Chen, Daqiang; Liu, Xinbao Nature Materials, Vol. 23, Issue 8 https://doi.org/10.1038/s41563-024-01900-5	journal	May 2024
The ultrafast X-ray spectroscopic revolution in chemical dynamics Kraus, Peter M.; Zürch, Michael; Cushing, Scott K. Nature Reviews Chemistry, Vol. 2, Issue 6 https://doi.org/10.1038/s41570-018-0008-8	journal	May 2018
Synthesis of a monolayer fullerene network Hou, Lingxiang; Cui, Xueping; Guan, Bo Nature, Vol. 606, Issue 7914 https://doi.org/10.1038/s41586-022-04771-5	journal	June 2022
Effective lifetime of non-equilibrium carriers in semiconductors from non-adiabatic molecular dynamics simulations Wang, Shanshan; Huang, Menglin; Wu, Yu-Ning Nature Computational Science, Vol. 2, Issue 8 https://doi.org/10.1038/s43588-022-00297-y	journal	August 2022
Unravelling the effects of oxidation state of interstitial iodine and oxygen passivation on charge trapping and recombination in CH ₃ NH ₃ PbI ₃ perovskite: a time-domain ab initio study He, Jinlu; Fang, Wei-Hai; Long, Run Chemical Science, Vol. 10, Issue 43 https://doi.org/10.1039/C9SC02353D	journal	January 2019
Challenges and future prospects of graphene-based hybrids for solar fuel generation: moving towards next generation photocatalysts Bramhaiah, Kommula; Bhattacharyya, Santanu Materials Advances, Vol. 3, Issue 1 https://doi.org/10.1039/D1MA00748C	journal	January 2022
On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham Ding, Feizhi; Liang, Wenkel; Chapman, Craig T. The Journal of Chemical Physics, Vol. 135, Issue 16 https://doi.org/10.1063/1.3655675	journal	October 2011
A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters Swope, William C.; Andersen, Hans C.; Berens, Peter H. The Journal of Chemical Physics, Vol. 76, Issue 1 https://doi.org/10.1063/1.442716	journal	January 1982
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations Hourahine, B.; Aradi, B.; Blum, V. The Journal of Chemical Physics, Vol. 152, Issue 12 https://doi.org/10.1063/1.5143190	journal	March 2020
Profile of Pierre Agostini, Anne L’Huillier, and Ferenc Krausz: 2023 Nobel laureates in Physics Leone, Stephen R. Proceedings of the National Academy of Sciences, Vol. 121, Issue 5 https://doi.org/10.1073/pnas.2321587121	journal	January 2024
Time-dependent tight binding Todorov, T. N. Journal of Physics: Condensed Matter, Vol. 13, Issue 45 https://doi.org/10.1088/0953-8984/13/45/302	journal	October 2001
Statistics of the Recombinations of Holes and Electrons Shockley, W.; Read, W. T. Physical Review, Vol. 87, Issue 5 https://doi.org/10.1103/PhysRev.87.835	journal	September 1952
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties Elstner, M.; Porezag, D.; Jungnickel, G. Physical Review B, Vol. 58, Issue 11, p. 7260-7268 https://doi.org/10.1103/PhysRevB.58.7260	journal	September 1998
Tight-binding approach to time-dependent density-functional response theory Niehaus, T. A.; Suhai, S.; Della Sala, F. Physical Review B, Vol. 63, Issue 8 https://doi.org/10.1103/PhysRevB.63.085108	journal	February 2001
Determining hot-carrier transport dynamics from terahertz emission Taghinejad, Mohammad; Xia, Chenyi; Hrton, Martin Science, Vol. 382, Issue 6668 https://doi.org/10.1126/science.adj5612	journal	October 2023
Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics Niehaus, T. A.; Heringer, D.; Torralva, B. The European Physical Journal D, Vol. 35, Issue 3 https://doi.org/10.1140/epjd/e2005-00079-7	journal	June 2005

Similar Records

Solvated Nuclear–Electronic Orbital Structure and Dynamics

Journal Article · 2022 · Journal of Chemical Theory and Computation · OSTI ID:2329511

Wildman, Andrew; Tao, Zhen; Zhao, Luning; +2 more

Energy and photoinduced electron transfer in porphyrin-fullerene dyads

Journal Article · 1996 · Journal of Physical Chemistry · OSTI ID:405311

Kuciauskas, D; Lin, S; Seely, G R; +6 more

Water transport through monolayer fullerene membrane

Journal Article · 2024 · Computational Materials Today · OSTI ID:2440308

Tong, Yujing; Liu, Hongjun; Mahurin, Shannon M.; +2 more

Title: Photoinduced Electron–Nuclear Dynamics of Fullerene and Its Monolayer Networks in Solvated Environments

Citation Formats

References (48)

Similar Records

Related Subjects