Effect of crystallization on the electronic and optical properties of archetypical porphyrins

Abstract

Crystallization of archetypical porphyrins cause sizeable band gap renormalization and redshifts the optical transition except for the visible Q band.

Morphology dependent interaction between Co(ii)-tetraphenylporphyrin and the MgO(100) surface

“…Additional virtual Kohn–Sham orbitals with an energy up to 80 eV above the HOMO level were included. Our setup has already been checked against the experimental results for other studies on MTPPs 66 giving excellent agreement. These settings assure a relative convergence of the quasi-particle energies with respect to the HOMO better than 1.5 meV during the self-consistent GW0.…”

“…LDA orbitals as a starting point were successfully used for H 2 TPP and MgTPP. 66 In the description of CoTPP higher level of theory is required to correctly capture the orbital order in the valence region (see Figure S1 in the ESI †). We thus chose the HSE06 Kohn-Sham orbitals as a starting point for our study.…”

2D Metal–Organic Framework Nanosheets based on Pd‐TCPP as Photocatalysts for Highly Improved Hydrogen Evolution

“…Pd-MOF shows still a much higher H 2 production activity than the Pt-MOF (Figure 3d). Then we excited at the Q band (using 520 and 532 nm)-normally the Q band is conceived to define the optical band-gap of the porphyrin relevant to the photocatalytic activity, [29] i.e. charge carriers excited to higher energies decay to the corresponding "band-gap" HOMO-LUMO levels before they react off.…”

2D Metal–Organic Framework Nanosheets based on Pd‐TCPP as Photocatalysts for Highly Improved Hydrogen Evolution

“…Nevertheless, the Pd-MOF shows still a much higher H 2 production activity than the Pt-MOF (Figure 3d). Then we excited at the Q band (using 520 and 532 nm)-normally the Q band is conceived to define the optical band-gap of the porphyrin relevant to the photocatalytic activity, [29] i.e. charge carriers excited to higher energies decay to the corresponding "band-gap" HOMO-LUMO levels before they react off.…”