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Large electronic bandwidth in solution-processable pyrene crystals: The role of close-packed crystal structure
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Image of FIG. 1.
FIG. 1.

Structure of molecules (a) PyH, which has a pyrene core and hexyl side chains, and (b) PyTMS, which has branched chains with a silicon core atom.

Image of FIG. 2.
FIG. 2.

(a) POM view of PyH crystals drop-casted on a glass slide from an acetone solution (0.3 mg/mL), (b) profilometry image of PyH crystals.

Image of FIG. 3.
FIG. 3.

Crystalline structure view along the a-axis is shown for (a) PyH and (b) PyTMS. Silicon atoms are shown in yellow. The dotted lines represent the primitive cells.

Image of FIG. 4.
FIG. 4.

Absorption and emission spectra of (a) PyH and (b) PyTMS in chloroform at room temperature. Absorption, emission, and photoluminescence excitation (grey) spectra of (c) PyH and (d) PyTMS of solution-casted films. The measurements were carried out at room temperature.

Image of FIG. 5.
FIG. 5.

(a) HOMO and (b) LUMO orbitals for pyrene derivative PyTMS obtained by DFT calculations. The corresponding orbitals for PyH are identical. We note that the orbitals are located on the pyrene core and on the first carbon atoms of the side chains.

Image of FIG. 6.
FIG. 6.

Brillouin zone (top) and band structure (bottom) of PyH and PyTMS crystals. Symbols refer to the following points of the PyH Brillouin zone: Γ = (000); ; ; ; ; ; ; X = (0.396749, 0.370929, 0.174518); Y = (0.478292, −0.458278, −0.613158); Z = (0.54012, −0.516068, −0.40455); and to the following points of the PyTMS Brillouin zone: Γ = (000); ; ; ; ; ; ; ; X = (0.477149, 0.365506, −0.564731); Y = (0.457726, 0.434971, −0.319374); Z = (0.551163, −0.319709, −0.235124); Y′ = (0.542274, −0.434971, 0.319374). The coordinates are given in the primitive vectors basis. The Fermi energy has been set to 0 eV.

Image of FIG. 7.
FIG. 7.

Absorption spectrum of PyTMS in chloroform solution (see Fig. 4), with the vibrational replicas calculated as described in the Appendix.

Image of FIG. 8.
FIG. 8.

Experimental Raman spectrum of PyTMS solution in chloroform (black line), and of the chloroform solvent only (grey line).


Generic image for table
Table I.

Unit cell parameters for PyH and PyTMS triclinic crystals determined by x-ray diffraction measurements at 77 K. Both crystals contain only one molecule in the primitive cell.

Generic image for table
Table II.

Energy levels of PyH and PyTMS molecules obtained from DFT/B3LYP calculations.

Generic image for table
Table III.

Normal modes that contribute to the molecular reorganization associated with the ground-state absorption spectrum in isolated PyTMS molecules. The mode number refers to its ordering amongst the 240 vibrational modes. The vibrational frequency is , E is the mode energy, and S is the Huang-Rhys parameter.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Large electronic bandwidth in solution-processable pyrene crystals: The role of close-packed crystal structure