Computational Modelling — Enhancing Near-Infrared Photothermal Performance by Molecular Aggregation Optimization in Semiconductive Coordination Polymers

3 measurement groups · 9 results

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

compound 1 computational model · Model

Structural model built from single-crystal XRD data; plane-wave cutoff 750 eV.

Atmosphere: in silico
Geometry: periodic crystal model
Context: model of pristine framework
Measurement source: 22503-22507 · 2.6.3; 3.4 Semiconductive Properties · Figure 6c

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated indirect band gap	0.771 eV	—	—	Text Exact Reported	22507 · 3.4 Semiconductive Properties · Figure 6c
compound 1 conduction-band dispersion widthMarked as a best value within this paper	approximately 0.25 eV along Gamma-Y and C-Z	—	—	Text Approximate	22507 · 3.4 Semiconductive Properties · Figure S14

compound 2 computational model · Model

Structural model built from single-crystal XRD data; plane-wave cutoff 750 eV.

Atmosphere: in silico
Geometry: periodic crystal model
Context: model of pristine framework
Measurement source: 22503-22508 · 2.6.3; 3.4 Semiconductive Properties · Figure 6f

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated indirect band gapMarked as a best value within this paper	0.707 eV	—	—	Text Exact Reported	22507 · 3.4 Semiconductive Properties · Figure 6f
compound 2 conduction-band dispersion width	0.24 eV along Z-Gamma	—	—	Text Rounded Reported	22508 · 3.4 Semiconductive Properties · Figure S16
compound 2 minor conduction-band dispersion width	0.09 eV along Y-A and B-D	—	—	Text Rounded Reported	22508 · 3.4 Semiconductive Properties · Figure S16

compound 1 computational model · Model

Pi-dimers selected from crystal structures of compounds 1 and 2.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
compound 1 calculated absorption peak	641 nm, oscillator strength 0.09	—	—	Text Rounded Reported	22505 · 3.2 Optical Absorption · Figure 3a
compound 1 calculated NIR absorption peak	795 nm, oscillator strength 0.009	—	—	Text Rounded Reported	22505 · 3.2 Optical Absorption · Figure 3a
compound 2 calculated NIR absorption peak	757 nm, oscillator strength 0.007	—	—	Text Rounded Reported	22506 · 3.2 Optical Absorption · Figure 3b
compound 2 calculated NIR absorption peak	792 nm, oscillator strength 0.007	—	—	Text Rounded Reported	22506 · 3.2 Optical Absorption · Figure 3b