Naskar K., Sil S., Sahu N. et al. · Crystal Growth and Design · 2019 · 2632-2641
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.
The transport devices were pristine coordination-polymer thin films rather than composites: Schottky devices used ITO/compound/Al geometry, and direct-conductivity samples used ITO/film/Ag two-probe contacts.
Caveat: The mass/concentration of the DMF/dispersed compound films is not reported.
p009-p011; SI pages S9-S11 · Fabrication of Schottky device; Conductivity measurement · Figure S8 · Linked to 4 structured results
PXRD patterns of the as-synthesised compounds matched simulated single-crystal data, supporting bulk phase purity.
Caveat: Qualitative phase-purity statement; SI Figure S5 was visually checked but no peak list was tabulated.
p006; SI page S6 · Figure S5 caption · Figure S5 · Linked to 2 structured results
Compound 1 exhibits much higher electrical conductivity than compound 2 across SCLC/SBD, impedance and direct-current measurements.
Caveat: Device concentration is not reported, but SI provides geometry and fabrication conditions; numerical conductivities are reported in main text and/or SI.
p001; article page 2632 · Abstract · Linked to 6 structured results
DFT calculations reproduce the trend that compound 1 has a lower band gap than compound 2, consistent with the experimental Tauc analysis.
Caveat: DFT gap values come from Figure 10 and SI MO tables; calculations use a single motif, which authors note may affect the calculated gap.
p007-p008; article pages 2638-2639 · DFT Computation and Band Gap · Figure 10 · Linked to 6 structured results
The authors attribute faster charge flow in compound 1 to linear dicarboxylato bridging with an sp-hybrid acetylene motif, compared with sp3-hybrid nonlinear succinato bridging in compound 2.
Caveat: Mechanistic assignment is interpretive; SI supplies supporting supramolecular interaction tables and MO-composition tables.
p008; article page 2639 · Conclusions · Linked to 10 structured results
The I-V curves exhibit nonlinear rectifying behaviour characteristic of Schottky diodes; region I is Ohmic/thermionic and region II follows an SCLC V^2 relation.
p005-p007; article pages 2636-2638 · Electrical Characterization · Figures 6-8 · Linked to 6 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| [Zn(ADC)(PBT)2(H2O)2]n (compound 1) | C28H20N4O6S2Zn; [Zn(ADC)(PBT)2(H2O)2]nZn(II) centres with distorted-octahedral ZnO4N2 coordination spheres. · ADC2- (acetylenedicarboxylato) and PBT (2-pyridin-4-ylbenzothiazole). | 1D · Pristine1D coordination polymer; monoclinic P21/n, Z = 16; 1D chains aggregate into 3D supramolecular structures through hydrogen bonding, pi-pi and weak C-H...pi interactions. | p001; article page 2632 · Abstract |
| DFT model of compound 1 | X-ray-coordinate motif of [Zn(ADC)(PBT)2(H2O)2]nModelled Zn(II) coordination motif from single-crystal X-ray coordinates. · Modelled ADC and PBT ligands. | 1D · Model SystemB3LYP-optimised structure used for molecular orbital and TD-DFT calculations. | p002; article page 2633 · Theoretical Calculations |
| [Zn(Succ)(PBT)2(H2O)]n (compound 2) | C28H22N4O5S2Zn; [Zn(Succ)(PBT)2(H2O)]nZn(II) centres with distorted-pentagonal-bipyramidal coordination in the asymmetric unit. · Succ2- (succinato) and PBT (2-pyridin-4-ylbenzothiazole). | 1D · Pristine1D coordination polymer; monoclinic C2/c, Z = 4; 1D chains aggregate into 3D supramolecular structures through hydrogen bonding, pi-pi and weak C-H...pi interactions. | p002; article page 2633 · Experimental Section - Synthesis |
| DFT model of compound 2 | X-ray-coordinate motif of [Zn(Succ)(PBT)2(H2O)]nModelled Zn(II) coordination motif from single-crystal X-ray coordinates. · Modelled Succ and PBT ligands. | 1D · Model SystemB3LYP-optimised structure used for molecular orbital and TD-DFT calculations. | p002; article page 2633 · Theoretical Calculations |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Compound 1 bulk crystals/powderresearch_0132__mat__mat_zn_adc_pbt | Single Crystal · Target Sample · Pristine Framework | Colourless prismatic crystals obtained by layered solution synthesis; powdered material used for TGA/PXRD. | p002; article page 2633 · Experimental Section - Synthesis |
| Compound 1 ITO/film/Ag two-probe conductivity sampleresearch_0132__mat__mat_zn_adc_pbt | Thin Film · Target Sample · Pristine Framework | Spin-coated film on ITO at 800 rpm for 2 min; silver electrode on film and silver contact from ITO-coated glass substrate.ITO-coated glass substrate; silver electrodes for two-probe contact · 1 um | p010-p011; SI pages S10-S11 · Conductivity measurement · Figure S8 |
| Compound 1 B3LYP/TD-DFT modelresearch_0132__mat__mat_zn_adc_pbt_model | Model · Model System · Model | X-ray coordinate motif optimised by DFT and analysed by TD-DFT. | p002; article page 2633 · Theoretical Calculations |
| Compound 1 ITO/compound/Al Schottky thin-film deviceresearch_0132__mat__mat_zn_adc_pbt | Thin Film · Target Sample · Pristine Framework | DMF dispersion ultrasonicated, spin-coated on cleaned ITO glass at 600 rpm for 1 min, repeated 4 times, dried under vacuum; Al top electrode thermally evaporated.ITO-coated glass substrate; aluminium top electrode · 1 um | p009; SI page S9 · Fabrication of Schottky device |
| Compound 2 bulk crystals/powderresearch_0132__mat__mat_zn_succ_pbt | Single Crystal · Target Sample · Pristine Framework | Yellowish rectangular crystals obtained by the same layered solution approach as compound 1; powdered material used for TGA/PXRD. | p002; article page 2633 · Experimental Section - Synthesis |
| Compound 2 ITO/film/Ag two-probe conductivity sampleresearch_0132__mat__mat_zn_succ_pbt | Thin Film · Target Sample · Pristine Framework | Spin-coated film on ITO at 800 rpm for 2 min; silver electrode on film and silver contact from ITO-coated glass substrate.ITO-coated glass substrate; silver electrodes for two-probe contact · 1 um | p010-p011; SI pages S10-S11 · Conductivity measurement · Figure S8 |
| Compound 2 B3LYP/TD-DFT modelresearch_0132__mat__mat_zn_succ_pbt_model | Model · Model System · Model | X-ray coordinate motif optimised by DFT and analysed by TD-DFT. | p002; article page 2633 · Theoretical Calculations |
| Compound 2 ITO/compound/Al Schottky thin-film deviceresearch_0132__mat__mat_zn_succ_pbt | Thin Film · Target Sample · Pristine Framework | DMF dispersion ultrasonicated, spin-coated on cleaned ITO glass at 600 rpm for 1 min, repeated 4 times, dried under vacuum; Al top electrode thermally evaporated.ITO-coated glass substrate; aluminium top electrode · 1 um | p009; SI page S9 · Fabrication of Schottky device |