Computational Modelling — Photoinduced Charge-Carrier Generation in Epitaxial MOF Thin Films: High Efficiency as a Result of an Indirect Electronic Band Gap?

Measurement evidence

Computational Modelling

Photoinduced Charge-Carrier Generation in Epitaxial MOF Thin Films: High Efficiency as a Result of an Indirect Electronic Band Gap? · Liu J., Zhou W., Liu J. et al. · Angewandte Chemie - International Edition · 2015 · 7441-7445

1 measurement group · 9 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

DFTB, TD-DFT, force-field structure optimisation, and PBE/TZVP CRYSTAL09 band-structure calculations

Density functional theory

Pd porphyrin Zn-SURMOF 2 computational model · Model

AuToGraFS model; UFF/UFF4MOF/GULP lattice optimisation; DFTB+ 1.2 with QUASINANO 2013.1; TD-DFT PBE0/6-311++g(2d,p); CRYSTAL09 PBE/TZVP with HAYWSC ECP for Pd.

Geometry: Periodic SURMOF model
Context: Computational model systems
Measurement source: 8-9 / p009-p010 · 1.8 Computational studies

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Valence and conduction band dispersion	about 3 meV for both valence and conduction bands	—	—	Text Approximate	7444 / p004 · Main text · Figure 5
Electron effective mass	9.6 me	—	—	Text Exact Reported	7444 / p004 · Main text · Figure 5
Free-base Zn-SURMOF 2 band gap at Gamma	1.58 eV (DFTB level)	—	—	Text Exact Reported	7443 / p003 · Main text
Hole effective mass	4.5 me	—	—	Text Exact Reported	7444 / p004 · Main text · Figure 5
Indirect band-gap assignment	CB minimum at Z-point; VB maximum at Gamma-point	—	—	Text Qualitative	7444 / p004 · Main text · Figure 5
Pd Zn-SURMOF 2 band gapMarked as a best value within this paper	1.94 eV	—	—	Text Exact Reported	7444 / p004 · Main text
Saturated single porphyrin HOMO-LUMO gap	1.60 eV	—	—	Text Exact Reported	7444 / p004 · Main text
Single porphyrin TD-DFT gap	1.51 eV	—	—	Text Exact Reported	7444 / p004 · Main text
Zn porphyrin Zn-SURMOF 2 band gap	1.88 eV	—	—	Text Exact Reported	7444 / p004 · Main text