Relaxation of the photoexcited electrons in chevron-type graphene nanoribbons: Many-body theory and nonadiabatic molecular dynamics modeling
Source abstract
Abstract
Abstract The dynamics of photoexcited electrons associated with the absorption processes of the dominant peaks in pristine and nitrogen-doped chevron-type graphene nanoribbons (CGNRs and NCGNRs) have been investigated via nonadiabatic molecular dynamics simulations. The results show that the decay time in NCGNR is shorter than in CGNR. The results rationalized by the large energy difference between LUMO and LUMO+3 in CGNR (0.61 eV) and in NCGNR (0.37 eV), the comparable coherence timescales (22 fs and 21 fs) and nonadiabatic couplings (2.97 meV and 2.48 meV) of these two systems. Furthermore, phonon influence spectra show that the modes participate in the relaxation of the photoexcited electron in CGNR reside around in 101 cm −1 while in NCGNR they are in a broad range of frequencies between 210 cm −1 to 2304 cm −1 , which means there exist more additional channels for accelerating the transfer in NCGNR, rationalizing why the photoexcited electrons decay faster in NCGNR.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Graphene research and applications · Quantum and electron transport phenomena · Molecular Junctions and Nanostructures
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (45)
Show source-provided references
1. Large-scale pattern growth of graphene films for stretchable transparent electrodes10.1038/nature07719 ↗
2. Giant intrinsic carrier mobilities in graphene and its bilayer10.1103/PhysRevLett.100.016602 ↗
3. The rise of graphene10.1038/nmat1849 ↗
4. Fine structure constant defines visual transparency of graphene10.1126/science.1156965 ↗
5. The electronic properties of graphene10.1103/RevModPhys.81.109 ↗
6. Electron-electron interactions in graphene: current status and perspectives10.1103/RevModPhys.84.1067 ↗
7. Electronic transport properties of nanographite ribbon junctions10.1103/PhysRevB.64.125428 ↗
8. Electronic structure and stability of semiconducting graphene nanoribbons10.1021/nl0617033 ↗
9. Energy gaps in graphene nanoribbons10.1103/PhysRevLett.97.216803 ↗
10. Energy band-gap engineering of graphene nanoribbons10.1103/PhysRevLett.98.206805 ↗
11. Aligning the band gap of graphene nanoribbons by monomer doping10.1002/anie.201209735 ↗
12. Atomically precise bottom-up fabrication of graphene nanoribbons10.1038/nature09211 ↗
13. Bottom-up solution synthesis of narrow nitrogen-doped graphene nanoribbons10.1039/C4CC00885E ↗
14. Intrinsic current-voltage characteristics of graphene nanoribbon transistors and effect of edge doping10.1021/nl070133j ↗
15. Graphene nanoribbon heterojunctions10.1038/nnano.2014.184 ↗
16. Quasiparticle energies and optical excitations in chevron-type graphene nanoribbon10.1021/jp2125872 ↗
17. Carbon-based electronics10.1038/nnano.2007.300 ↗
18. Time-domain ab initio study of nonradiative decay in a narrow graphene ribbon10.1021/jp904937c ↗
19. Relationship between quantum decoherence times and solvation dynamics in condensed phase chemical systems10.1103/PhysRevLett.81.5294 ↗
20. Quantum anti-Zeno acceleration of a chemical reaction10.1103/PhysRevLett.85.4413 ↗
21. Molecular dynamics with electronic transitions10.1063/1.459170 ↗
22. Mixed quantum-classical equilibrium10.1063/1.1856460 ↗
23. Ab initio study of phonon-induced dephasing of electronic excitations in narrow graphene nanoribbons10.1021/nl801556n ↗
24. Extremely long nonadiabatic relaxation of photoexcited graphane is greatly accelerated by oxidation: time-domain ab initio study10.1021/ja400033g ↗
25. Ab initio study of dephasing of electronic excitations in semiconducting carbon nanotubes10.1021/nl0710699 ↗
26. Ab initio time-domain study of the triplet state in a semiconducting carbon nanotube: intersystem crossing, phosphorescence time, and line width10.1021/ja305685v ↗
27. Time-domain ab initio simulations of energy transfer in double-walled carbon nanotubes10.1021/acs.jpcc.5b03629 ↗
28. Asymmetry in the electron and hole transfer at a polymer-carbon nanotube heterojunction10.1021/nl500792a ↗
29. Time-domain ab initio modeling of photoinduced dynamics at nanoscale interfaces10.1146/annurev-physchem-040214-121359 ↗
30. Giannozzi · J. Phys. Condens. Matter · 2009 · 21 · 39550210.1088/0953-8984/21/39/395502 ↗
31. New method for calculating the one-particle Green's function with applications to the electron-gas problem10.1103/PhysRev.139.A796 ↗
32. Electron correlations in semiconductors and insulators: band gaps and quasiparticle energies10.1103/PhysRevB.34.5390 ↗
33. Metal-insulator transition in Kohn-Sham theory and quasiparticle theory10.1103/PhysRevLett.62.1169 ↗
34. Electron-hole excitations and optical spectra from first principles10.1103/PhysRevB.62.4927 ↗
35. The PYXAID program for non-adiabatic molecular dynamics in condensed matter systems10.1021/ct400641n ↗
36. Advanced capabilities of the PYXAID program: integration schemes, decoherence effects, multiexcitonic states, and field-matter10.1021/ct400934c ↗
37. Molecular dynamics simulations at constant pressure and/or temperature10.1063/1.439486 ↗
38. Ab initio study of hot carriers in the first picosecond after sunlight absorption in silicon10.1103/PhysRevLett.112.257402 ↗
39. What makes the photocatalytic CO2 reduction on N-doped Ta2O5 efficient: insight from nonadiabatic molecular dynamics10.1021/jacs.5b07454 ↗
40. Nonradiative relaxation of photoexcited black phosphorus is reduced by stacking with MoS2: a time domain ab initio study10.1021/acs.jpclett.6b00757 ↗
41. Mukamel · 1995
42. Phonon-induced dephasing of excitons in semiconductor quantum dots: multiple exciton generation, fission, and luminescence10.1021/nn900584p ↗
43. Localized vibrations of graphene nanoribbons10.1063/1.4961017 ↗
44. Extremely long nonradiative relaxation of photoexcited graphane is greatly accelerated by oxidation: time-domain ab initio study10.1021/ja400033g ↗
45. Non-radiative electron-hole recombination in silicon clusters: ab initio non-adiabatic molecular dynamics10.1021/jp5067296 ↗