Computational Modelling — Insight into charge transportation in cadmium based semiconducting organic-inorganic hybrid materials and their application in the fabrication of photosensitive Schottky devices

7 measurement groups · 19 results

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

DFT model of complex 1 crystal · Model

Atomic positions optimised while preserving experimental unit-cell parameters; TDOS/PDOS and optical properties calculated for crystal models.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT direct band gapMarked as a best value within this paper	2.78 eV	—	—	Text Exact Reported	PDF p9 / article p5729 · Solid state DFT calculations · Fig. 12

DFT model of complex 1 crystal · Model

Atomic positions optimised while preserving experimental unit-cell parameters; TDOS/PDOS and optical properties calculated for crystal models.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT optical absorption onset	3.1 eV	—	—	Text Exact Reported	PDF p10 / article p5730 · Solid state DFT calculations · Fig. 15
complex 1 calculated optical absorption intense peaks	4.3, 5.4 and 6.5 eV	—	—	Text Exact Reported	PDF p10 / article p5730 · Solid state DFT calculations · Fig. 15
complex 1 dielectric-function maxima photon energies	2.8, 4.0, 5.1 eV	—	—	Text Exact Reported	PDF p10 / article p5730 · Solid state DFT calculations · Fig. 15

DFT model of complex 1 crystal · Model

Interaction energies evaluated from crystallographic coordinates; QTAIM and NCIPlot used to characterise noncovalent interactions.

Atmosphere: computational model
Geometry: not applicable
Context: model of pristine complex 1 crystal packing
Measurement source: SI PDF p3-p4 / rendered p003-p004 · Calculation of noncovalent interactions

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
complex 1 C-H...pi and C-H...H-C interaction contribution	-1.2 kcal mol^-1	—	—	Calculated From Reported Exact Reported	PDF p5 / article p5725 · DFT study of noncovalent interactions
complex 1 mutated-model interaction energy	DeltaE1(Me -> H) = -1.6 kcal mol^-1	—	—	Text Exact Reported	PDF p5 / article p5725 · DFT study of noncovalent interactions · Fig. 4
complex 1 dimerization energy	DeltaE1 = -2.8 kcal mol^-1	—	—	Text Exact Reported	PDF p4 / article p5724 · DFT study of noncovalent interactions · Fig. 4
complex 1 S...O chalcogen-bond distance	3.45 A	—	—	Visual Estimate Approximate	PDF p5 / article p5725 · DFT study of noncovalent interactions · Fig. 4a

DFT model of complex 2 crystal · Model

Atomic positions optimised while preserving experimental unit-cell parameters; TDOS/PDOS and optical properties calculated for crystal models.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT direct band gap	3.30 eV	—	—	Text Exact Reported	PDF p9 / article p5729 · Solid state DFT calculations · Fig. 12

DFT model of complex 2 crystal · Model

Atomic positions optimised while preserving experimental unit-cell parameters; TDOS/PDOS and optical properties calculated for crystal models.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT optical absorption onset	3.6 eV	—	—	Text Exact Reported	PDF p10 / article p5730 · Solid state DFT calculations · Fig. 15
complex 2 calculated optical absorption intense peaks	4.7 and 6.5 eV	—	—	Text Exact Reported	PDF p10 / article p5730 · Solid state DFT calculations · Fig. 15
complex 2 dielectric-function maxima photon energies	3.3, 4.3, 5.7 eV	—	—	Text Exact Reported	PDF p10 / article p5730 · Solid state DFT calculations · Fig. 15

DFT model of complex 2 crystal · Model

Interaction energies evaluated from crystallographic coordinates; QTAIM and NCIPlot used to characterise noncovalent interactions.

Atmosphere: computational model
Geometry: not applicable
Context: model of pristine complex 2 crystal packing
Measurement source: SI PDF p3-p4 / rendered p003-p004 · Calculation of noncovalent interactions

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
complex 2 C-H...I contact distance	3.16 A	—	—	Visual Estimate Approximate	PDF p6 / article p5726 · DFT study of noncovalent interactions · Fig. 5
complex 2 C-H...I contact distance	3.63 A	—	—	Visual Estimate Approximate	PDF p6 / article p5726 · DFT study of noncovalent interactions · Fig. 5
complex 2 C-H...pi contact distance	3.45 A	—	—	Visual Estimate Approximate	PDF p6 / article p5726 · DFT study of noncovalent interactions · Fig. 5
complex 2 dimerization energy	DeltaE2 = -19.7 kcal mol^-1	—	—	Text Exact Reported	PDF p5 / article p5725 · DFT study of noncovalent interactions · Fig. 5

DFT model of ligand H2L · Model

Standard band theory used to calculate ligand band gap and DOS; convergent and divergent ligand modes compared.

Atmosphere: computational model
Geometry: not applicable
Context: model of pristine ligand
Measurement source: SI PDF p13-p15 / rendered p013-p015 · Ligand DFT study · Fig. S7; Fig. S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
ligand calculated band gap, convergent mode	3.73 eV	—	—	Text Exact Reported	SI PDF p13-p14 / rendered p013-p014 · Ligand DFT study · Fig. S7
ligand calculated band gap, divergent mode	2.83 eV	—	—	Text Exact Reported	SI PDF p13 / rendered p013 · Ligand DFT study
ligand valence/conduction band character	both valence and conduction bands mainly dominated by p-orbitals	—	—	Text Qualitative	SI PDF p14-p15 / rendered p014-p015 · Ligand DFT study · Fig. S8