Computational Modelling — Oriented Growth of In-Oxo Chain Based Metal-Porphyrin Framework Thin Film for High-Sensitive Photodetector

3 measurement groups · 5 results

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

In-TCPP MOF DFT model · Model

Hybrid functional band structures for In-TCPP MOF and In-oxo chain model.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
HSE06 bandgap of In-oxo chain model	Eg = 7.02 eV	—	—	Figure Axis Rounded Reported	20 · Results and Discussion · Figure S14b
HSE06 bandgap of In-TCPP MOF	Eg = 2.42 eV	—	—	Figure Axis Rounded Reported	20 · Results and Discussion · Figure S14a

In-TCPP MOF DFT model · Model

IDOS projections for In-TCPP MOF and In-oxo chain model; frontier bands assigned by projection.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
frontier band projection	frontier bands dominated by porphyrinic units	—	—	Text Qualitative	6 · Results and Discussion · Figure S17

In-TCPP MOF DFT model · Model

PBE relaxation/calculation using structural unit cell; Brillouin path Gamma-S-R-Z-Gamma-Sigma0-Gamma.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PBE bandgap of In-oxo chain model	Eg = 5.2 eV	—	—	Figure Axis Rounded Reported	6 · Results and Discussion · Figure 4b
PBE direct bandgap of In-TCPP MOF	1.89 eV	—	—	Text Exact Reported	6 · Results and Discussion · Figure 4a