Computational Modelling — Correlation in Structural Architecture toward Fabrication of Schottky Device with a Series of Pyrazine Appended Coordination Polymers

3 measurement groups · 9 results

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

Molecular model of 1 for DFT · Model

Molecular unit from crystallographic parameters, not full polymer.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT HOMO-LUMO gap	3.39 eV	—	—	Text Exact Reported	20952 · Electrical Characterization · Figure S12
DFT HOMO energy	-6.35 eV	—	—	SI Table Exact Reported	S13 · MOs and energy · Table S9
DFT LUMO energy	-2.96 eV	—	—	SI Table Exact Reported	S13 · MOs and energy · Table S9

Molecular model of 2 for DFT · Model

Molecular unit from crystallographic parameters, not full polymer.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT HOMO-LUMO gap	3.29 eV	—	—	Text Exact Reported	20952 · Electrical Characterization · Figure S12
DFT HOMO energy	-6.39 eV	—	—	SI Table Exact Reported	S14 · MOs and energy · Table S11
DFT LUMO energy	-3.10 eV	—	—	SI Table Exact Reported	S14 · MOs and energy · Table S11

Molecular model of 3 for DFT · Model

Molecular unit from crystallographic parameters, not full polymer.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT HOMO-LUMO gapMarked as a best value within this paper	2.90 eV	—	—	Text Exact Reported	20952 · Electrical Characterization · Figure S12
DFT HOMO energyMarked as a best value within this paper	-5.99 eV	—	—	SI Table Exact Reported	S14 · MOs and energy · Table S13
DFT LUMO energy	-3.09 eV	—	—	SI Table Exact Reported	S14 · MOs and energy · Table S13