LuPc2 structure optimized by DFT calculations.
Silicon 2p XPS spectra recorded for a photon energy of 160 eV: clean silicon (100)-2 × 1 vicinal surface (red line); hydrogenated silicon (100)-2 × 1 vicinal surface (orange dashed line); 0.2 nm of LuPc2 on hydrogenated silicon (100)-2 × 1 vicinal surface (green line on top).
C 1s XPS spectra recorded for photon energy of 330 eV on LuPc2 deposited on hydrogenated silicon (100)-2 × 1 vicinal surface: (a) 1 nm; (b) bulk LuPc2; decomposition with Gaussian function is displayed for each spectra.
NEXAFS spectra at the nitrogen 1s edge for incoming photons with in-plane polarization (red line) and out-of-plane polarization (blue dashed line); increasing thicknesses are displayed (a) 0.3 nm, (b) 1.5 nm, (c) 2.4 nm, and (d) bulk.
Experimental and theoretical NEXAFS. (i) π⋆ resolved calculation and measurement for OPL polarization of a 0.3 nm thick film, (ii) σ⋆ resolved calculation and measurement of IPL polarization of a 0.3 nm thick film, (iii) calculation for θ = 45 ° composed of π⋆ and σ⋆ calculation compared to bulk measurements; black curve shows total orientation resolved calculation; dashed red and green lines show pyrrole and azabridge N contributions, respectively; red and blue curves show measurements of the IPL and OPL polarizations.
Spin-up and spin-down charge densities obtained from the ground state calculations for SOMO/SUMO and LUMO, respectively. The same coloring of atoms was used as in Fig. 1 .
Muffin tin sphere radii for different kinds of atoms in the TPA calculation.
Fitting parameters for 1 nm thick and bulk films, FWHM corresponds to the full width at half maximum of the Voigt curve.
Article metrics loading...
Full text loading...