Naskar K., Dey A., Dutta B. et al. · Crystal Growth and Design · 2017 · 3267-3276
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.
Compounds 1 and 2 form inclined intercatenated 2D+2D networks, whereas compound 3 forms a parallel intercatenated 2D+2D network.
main p.1 · Abstract · Figure 2; SI Figures S10-S12 · Linked to 3 structured results
As-synthesised bulk samples of 1-3 are phase-pure by comparison of PXRD patterns with simulated patterns from single-crystal data.
Caveat: Only qualitative match statement and rendered PXRD plots are available; no numerical Rietveld or Le Bail analysis is reported.
main p.3 · Synthesis and Formulation · SI Figures S7-S9 · Linked to 1 structured result
The conductivity trend is rationalised by measured optical band gaps and DFT HOMO-LUMO gaps, with compound 1 showing the lowest experimental and calculated gaps and the best conductivity.
Caveat: DFT used a single motif and the paper notes geometry factors not considered in the single-motif band-gap calculation.
main p.8 · DFT Computation and Band Gap · Figure 11 · Linked to 7 structured results
Compound 1 has the best overall electrical performance among 1-3, with the highest DC conductivity, highest carrier mobility, highest rectification ratio, lowest charge-transfer resistance, lowest Schottky barrier height, and lowest series resistance.
Caveat: Performance was evaluated on pellets and spin-coated thin-film devices, not on single-crystal directional transport.
main p.8 · Conclusion · Tables 2-4 · Linked to 6 structured results
ITO/CP/Al thin-film devices based on compounds 1-3 show nonlinear rectifying I-V characteristics consistent with Schottky barrier diode behaviour.
Caveat: The devices are deposited films from DMSO dispersions; film microstructure and contact effects are not deeply resolved.
main p.6 · Electrical Properties of Schottky Device · Figure 8 · Linked to 3 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| [Zn(INH)(bdc)]n (3) | (C14H11N3O5Zn)n; crystal-data formula reported as C28H22N6O10Zn2Zn(II) centres in distorted ZnN2O4 octahedral coordination spheres. · Isoniazid (INH) and terephthalate/bdc2- linker from terephthalic acid. | 2D · PristineMonoclinic C2/c; 2D (4,4)-grid sheets with parallel 2D+2D intercatenation. | main p.4 · Structural Descriptions · Figure 2 |
| [Zn(INH)(fum)]n (2) | (C10H9N3O5Zn)n; crystal-data formula reported as C20H18N6O10Zn2Zn(II) centres in distorted ZnN2O4 octahedral coordination spheres. · Isoniazid (INH) and fumarate (fum2-) linker from fumaric acid. | 2D · PristineTriclinic P-1; isotypical with 1, forming 2D (4,4)-grid sheets with inclined 2D+2D intercatenation. | main p.4 · Structural Descriptions · Figure 2 |
| [Zn(INH)(succ)]n (1) | (C10H11N3O5Zn)n; crystal-data formula reported as C20H22N6O10Zn2Zn(II) centres in distorted ZnN2O4 octahedral coordination spheres. · Isoniazid (INH) and succinate (succ2-) linker from succinic acid. | 2D · PristineMonoclinic P21/n; INH and succinate form 2D (4,4)-grid sheets with inclined 2D+2D intercatenation. | main p.4 · Structural Descriptions · Figure 2 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Colourless block-shaped crystals of [Zn(INH)(succ)]n (1)research_0686__mat__zn_inh_succ_1 | Single Crystal · Target Sample · Pristine Framework | Crystals separated mechanically, washed with methanol/water (1:1), and dried. | main p.3 · Synthesis |
| [Zn(INH)(fum)]n (2) crystalsresearch_0686__mat__zn_inh_fum_2 | Single Crystal · Target Sample · Pristine Framework | Isolated following the same diffusion procedure as 1. | main p.3 · Synthesis |
| [Zn(INH)(bdc)]n (3) crystalsresearch_0686__mat__zn_inh_bdc_3 | Single Crystal · Target Sample · Pristine Framework | Isolated following the same diffusion procedure as 1. | main p.3 · Synthesis |
| DFT model motif of 1research_0686__mat__zn_inh_succ_1 | Model · Model System · Model | Single-crystal X-ray coordinates used for DFT/TDDFT calculations. | main p.3 · Theoretical Calculation |
| DFT model motif of 2research_0686__mat__zn_inh_fum_2 | Model · Model System · Model | Single-crystal X-ray coordinates used for DFT/TDDFT calculations. | main p.3 · Theoretical Calculation |
| DFT model motif of 3research_0686__mat__zn_inh_bdc_3 | Model · Model System · Model | Single-crystal X-ray coordinates used for DFT/TDDFT calculations. | main p.3 · Theoretical Calculation |
| Pressed pellet of 1 with silver-paste electrodesresearch_0686__mat__zn_inh_succ_1 | Pellet · Target Sample · Pristine Framework | Polished pellet; high-purity ultrafine silver paste applied to opposite faces.1.8 mm; disc diameter 7.32 mm | main p.5-main p.6 · Dielectric Measurements · Figures 4-7; Table 2 |
| Pressed pellet of 2 with silver-paste electrodesresearch_0686__mat__zn_inh_fum_2 | Pellet · Target Sample · Pristine Framework | Polished pellet; high-purity ultrafine silver paste applied to opposite faces.1.8 mm; disc diameter 7.32 mm | main p.5-main p.6 · Dielectric Measurements · Figures 4-7; Table 2 |
| Pressed pellet of 3 with silver-paste electrodesresearch_0686__mat__zn_inh_bdc_3 | Pellet · Target Sample · Pristine Framework | Polished pellet; high-purity ultrafine silver paste applied to opposite faces.1.8 mm; disc diameter 7.32 mm | main p.5-main p.6 · Dielectric Measurements · Figures 4-7; Table 2 |
| ITO/1/Al Schottky thin-film deviceresearch_0686__mat__zn_inh_succ_1 | Thin Film · Target Sample · Pristine Framework | Material dispersed in DMSO, ultrasonicated, spin-coated at 1200 rpm for 2 min, dried, and Al thermally evaporated.ITO-coated glass; Al top contact · About 1 um film thickness; effective diode area 7.065 x 10^-6 m2 | main p.6-main p.8 · Fabrication of Schottky Device · Figures 8-10; Tables 3-4 |
| ITO/2/Al Schottky thin-film deviceresearch_0686__mat__zn_inh_fum_2 | Thin Film · Target Sample · Pristine Framework | Material dispersed in DMSO, ultrasonicated, spin-coated at 1200 rpm for 2 min, dried, and Al thermally evaporated.ITO-coated glass; Al top contact · About 1 um film thickness; effective diode area 7.065 x 10^-6 m2 | main p.6-main p.8 · Fabrication of Schottky Device · Figures 8-10; Tables 3-4 |
| ITO/3/Al Schottky thin-film deviceresearch_0686__mat__zn_inh_bdc_3 | Thin Film · Target Sample · Pristine Framework | Material dispersed in DMSO, ultrasonicated, spin-coated at 1200 rpm for 2 min, dried, and Al thermally evaporated.ITO-coated glass; Al top contact · About 1 um film thickness; effective diode area 7.065 x 10^-6 m2 | main p.6-main p.8 · Fabrication of Schottky Device · Figures 8-10; Tables 3-4 |