Roy S., Dey A., Gomila R.M. et al. · Dalton Transactions · 2022 · 5721-5734
Open a family to keep every result attached to its sample, method and conditions.
Paraphrased for this database from the authors’ stated interpretations — never quoted verbatim — and kept separate from reported measurements.
Complex-based devices CD1 and CD2 form photosensitive Schottky barrier diodes, whereas the ligand device behaves ohmically.
Caveat: Conductivity and Schottky parameters are device-derived; SI supplies fabrication geometry, but raw I-V data are not tabulated.
PDF p7 / article p5727 · Electrical characterization · Linked to 5 structured results
Experimental PXRD patterns for both bulk products agree with simulated patterns, supporting consistency/purity of the bulk complexes used for measurements.
Caveat: PXRD evidence is provided graphically in SI figures without peak tables or quantitative phase analysis.
SI PDF p9-p10 / rendered p009-p010 · PXRD · Fig. S4; Fig. S5 · Linked to 2 structured results
Complex 1/CD1 is more conductive than complex 2/CD2 under both dark and illuminated conditions and has the best reported device conductivity under light.
Caveat: Conductivity is device-derived rather than a four-probe intrinsic bulk measurement.
PDF p2 / article p5722 · Introduction · Linked to 4 structured results
Both cadmium complexes are direct-band-gap semiconductors by DFT, with complex 1 having the lower band gap in both theory and experiment.
Caveat: Experimental band gaps are derived from UV-Vis/Tauc analysis; SI gives equations but not raw absorbance tables.
PDF p9 / article p5729 · Solid state DFT calculations · Linked to 4 structured results
Weak S...O chalcogen contacts in complex 1 and stronger C-H...I/C-H...pi self-assembled dimers in complex 2 rationalise their different polymeric versus discrete trinuclear structures.
Caveat: Based on model dimer calculations rather than direct transport-path calculation.
PDF p5 / article p5725 · DFT study of noncovalent interactions · Linked to 2 structured results
Charge transportation in both complexes mainly occurs through space via a hopping process, with SCLC behaviour at higher forward bias.
Caveat: Mechanism is inferred from device I-V analyses and DFT/noncovalent-interaction interpretation; raw digitised I-V curves are not provided.
PDF p1 / article p5721 · Abstract · Linked to 4 structured results
The valence and conduction bands are mainly dominated by pi-character of the Schiff-base ligands; in complex 1, SCN pi-character also contributes to the conduction band and is linked to its smaller band gap.
Caveat: PDOS interpretation is graphical/qualitative; numerical projected DOS data are not tabulated.
PDF p10 / article p5730 · Solid state DFT calculations · Linked to 2 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| [(NCS)2Cd(H2L)]n, complex 1 | C25H26.64CdN4O4S2; [(NCS)2Cd(H2L)]nCd(II) · compartmental Schiff base H2L in divergent mode; thiocyanate co-ligands | 1D · PristineOne-dimensional helical coordination polymer with repeating [(NCS)2Cd(H2L)] units propagating along the crystallographic a axis. | PDF p3 / article p5723 · Structural description · Fig. 1; Fig. 2 |
| [Cd(ICdL)2].DMF, complex 2 | C49H63Cd3I2N5O9; [Cd(ICdL)2].DMFtrinuclear Cd(II) centres · dianionic Schiff base L; iodide co-ligands; lattice DMF | 0D · PristineDiscrete isolated trinuclear [Cd(ICdL)2] moiety; terminal Cd centres are penta-coordinated and central Cd is eight-coordinate. | PDF p3 / article p5723 · Structural description · Fig. 3 |
| compartmental Schiff base ligand H2L | H2L; salicylaldimine Schiff base from 2-hydroxy-3-ethoxybenzaldehyde and 2,2-dimethylpropane-1,3-diaminenone · N2O2O2' donor Schiff base ligand | 0D · PristineMolecular ligand; crystallises in divergent mode according to previously reported structure NORCUT. | PDF p2 / article p5722 · Introduction; Preparation |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| CD1, complex 1 based Schottky deviceresearch_0625__mat__complex_1_cd_ncs_polymer | Thin Film · Target Sample · Pristine Framework | Complex 1 dispersed in DMF at 25 mg mL^-1, spin-coated at 600 rpm for 5 min and 900 rpm for 5 min, dried at 80 deg C, then aluminium electrode deposited by vacuum coating.ITO-coated glass / complex 1 film / Al sandwich structure; active area 7.065 x 10^-2 cm^-2 with shadow mask. · ~1 micrometre used for dielectric-permittivity calculation | SI PDF p2 and p11 / rendered p002 and p011 · Device fabrication |
| CD2, complex 2 based Schottky deviceresearch_0625__mat__complex_2_cd_i_trinuclear | Thin Film · Target Sample · Pristine Framework | Complex 2 dispersed in DMF at 25 mg mL^-1, spin-coated at 600 rpm for 5 min and 900 rpm for 5 min, dried at 80 deg C, then aluminium electrode deposited by vacuum coating.ITO-coated glass / complex 2 film / Al sandwich structure; active area 7.065 x 10^-2 cm^-2 with shadow mask. · ~1 micrometre used for dielectric-permittivity calculation | SI PDF p2 and p11 / rendered p002 and p011 · Device fabrication |
| bulk product of complex 1 for PXRDresearch_0625__mat__complex_1_cd_ncs_polymer | Powder · Target Sample · Pristine Framework | Bulk product characterised by experimental PXRD against simulated pattern. | SI PDF p10 / rendered p010 · PXRD · Fig. S4 |
| single crystals of complex 1research_0625__mat__complex_1_cd_ncs_polymer | Single Crystal · Target Sample · Pristine Framework | Crystallised from filtered methanol reaction mixture at room temperature over seven days. | PDF p2 / article p5722 · Preparation |
| DFT model of complex 1 crystalresearch_0625__mat__complex_1_cd_ncs_polymer | Model · Model System · Model | Optimised geometry modelled from crystallographic data; used for band structure, PDOS, optical response, QTAIM and NCI analyses. | PDF p9 / article p5729 · Solid state DFT calculations |
| bulk product of complex 2 for PXRDresearch_0625__mat__complex_2_cd_i_trinuclear | Powder · Target Sample · Pristine Framework | Bulk product characterised by experimental PXRD against simulated pattern. | SI PDF p10 / rendered p010 · PXRD · Fig. S5 |
| single crystals of complex 2research_0625__mat__complex_2_cd_i_trinuclear | Single Crystal · Target Sample · Pristine Framework | Reaction mixture filtered, a few drops of DMF added, and crystals grown from DMF solution at room temperature. | PDF p2 / article p5722 · Preparation |
| DFT model of complex 2 crystalresearch_0625__mat__complex_2_cd_i_trinuclear | Model · Model System · Model | Optimised geometry modelled from crystallographic data; used for band structure, PDOS, optical response, QTAIM and NCI analyses. | PDF p9 / article p5729 · Solid state DFT calculations |
| as-prepared H2L ligandresearch_0625__mat__h2l_ligand | Powder · Pristine Control · Unknown | Prepared in methanol by refluxing aldehyde and diamine; used for UV-Vis band-gap comparison. | PDF p3 / article p5723 · Synthesis |
| ligand based deviceresearch_0625__mat__h2l_ligand | Thin Film · Pristine Control · Unknown | Thin-film ligand control device used for dark I-V measurement; the ligand current-voltage curve remained essentially unchanged on illumination.ITO/ligand/Al sandwich-style control device; ligand control fabrication is not described separately but was measured alongside the complex devices. · not reported for ligand control | SI PDF p2 and p11 / rendered p002 and p011 · Device fabrication |
| DFT model of ligand H2Lresearch_0625__mat__h2l_ligand | Model · Model System · Model | Ligand modelled from X-ray coordinates for DFT band diagram and DOS. | SI PDF p13-p14 / rendered p013-p014 · Ligand DFT study · Fig. S7; Fig. S8 |