Zorlu Y., Wagner L., Tholen P. et al. · Advanced Optical Materials · 2022 · 2200213
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.
GTUB3 is presented as the first electrically conductive zinc-phosphonate MOF and a rare electrically conductive 3D MOF.
Caveat: Conductivity is measured on random orientations; impedance value is a lower-limit estimate.
5 · 3. Conclusions · Linked to 3 structured results
GTUB3 combines electrical conductivity with strong photoluminescence and is proposed for optoelectronic and supercapacitor electrode applications.
Caveat: Application performance in devices or electrochemical cells was not directly measured in this paper.
1,5 · Abstract; 3. Conclusions · Linked to 4 structured results
Single-crystal refinement quality is limited by very thin, weakly diffracting crystals, causing low high-angle completeness and high R/wR values.
Caveat: The SI explains the CHECKCIF alerts and reports the best available crystal.
S3 · General comments on the CHECKCIF reports · Linked to 3 structured results
The impedance-derived 0.03 S m-1 conductivity is treated as a lower limit because the contact surface area is less than the total crystal surface area.
Caveat: Authors explicitly describe the value as a lower-limit estimate.
5 · 2.4 Electrical Conductivity Measurements · Linked to 2 structured results
DRS/Tauc and PL data support a low-bandgap semiconductive GTUB3 material, with SI assigning better agreement to an indirect allowed transition model.
Caveat: Bandgap assignment depends on Tauc-model choice because crystal thickness was unknown.
S8 · 5. Band Gap Measurement · Linked to 3 structured results
High conductivity is attributed to a possible combination of electron hopping between redox-active porphyrin units, extended conjugation, redox-active p-H8TPPA ligands, and square-planar Cu(II) d9 electrons.
Caveat: Authors state electronic-structure calculations were not performed because of the large unit cell, so mechanism remains inferential.
5 · 2.4 Electrical Conductivity Measurements · Linked to 2 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| GTUB3 | [Zn{Cu-p-H6TPPA}].2[(CH3)2NH] in title/abstract; refinement model C44H30CuN4O12P4ZnTetrahedral ZnO4 inorganic building units; square-planar Cu(II) in the porphyrin core · 5,10,15,20-tetrakis[p-phenylphosphonic acid] porphyrin-derived {Cu-p-H6TPPA}2- linker | 3D · PristineSemiconductive photoluminescent 3D zinc-phosphonate MOF with neutral [Zn(Cu-p-H6TPPA)] framework, two DMF solvent molecules in pore sites, and pi-stacked porphyrin units about 4.2 A apart. | 1-3 · Abstract; 2.2 Structure of GTUB3 · Figure 1 |
| highly efficient III-V (GaInAsP) solar cell control | GaInAsP | unknown · UnknownIII-V photovoltaic device used as a photoluminescence comparison control. | 3 · 2.3 Photoluminescence and Bandgap of GTUB3 · Table 1 |
| MAPbI3 perovskite crystal powder control | MAPbI3lead iodide perovskite lattice · methylammonium | 3D · UnknownKnown perovskite powder used as a photoluminescence comparison control. | 3-4 · 2.3 Photoluminescence and Bandgap of GTUB3 · Table 1; Figures S14-S15 |
| highly efficient perovskite solar cell control | Not specified | unknown · UnknownFull perovskite solar-cell stack used as a photoluminescence comparison control. | 3 · 2.3 Photoluminescence and Bandgap of GTUB3 · Table 1 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| GTUB3 single crystals / crystal powderresearch_0114__mat__mat_gtub3 | Single Crystal · Target Sample · Pristine Framework | As-synthesised single crystals from scintillation-vial reaction; crystal powder used for optical measurements.crystal size 0.095 x 0.056 x 0.043 mm3 from Table S1 | 3 · 2.1 Synthesis of GTUB3 |
| GTUB3 single crystals and small crystal bundles under DC proberesearch_0114__mat__mat_gtub3 | Single Crystal · Target Sample · Pristine Framework | Crystals directly pressed with a stainless-steel probe under an optical microscope; random orientations.copper electrode · single-crystal surface area ca. 0.1 mm2 | 5 · 2.4 Electrical Conductivity Measurements |
| GTUB3 crystal ensemble in parallel-electrode impedance jigresearch_0114__mat__mat_gtub3 | Single Crystal · Target Sample · Pristine Framework | Randomly oriented crystal ensemble placed on bottom electrode and measured while the micrometer gap closed/opened.mirror-polished copper disc electrodes; main text says gold-coated copper discs · L = 0.08 mm estimated maximum initial sample height; A = 13 mm2 estimated contact area | S9-S13 · 6. Impedance Measurements of Electrical Conductivity · Figures S7-S10 |
| GTUB3 framework model without solvent moleculesresearch_0114__mat__mat_gtub3 | Model · Model System · Model | Computational model of crystallographic GTUB3 with solvent removed and replicated 1 x 3 x 1 for Poreblazer textural calculations. | S7 · 4. Molecular simulations · Figure S6 |
| highly efficient III-V (GaInAsP) solar cellresearch_0114__mat__mat_iii_v_cell_control | Electrode · Pristine Control · Unknown | Comparison III-V solar-cell device. | 3 · 2.3 Photoluminescence and Bandgap of GTUB3 · Table 1 |
| MAPbI3 perovskite crystal powderresearch_0114__mat__mat_mapbi3_control | Powder · Pristine Control · Unknown | Comparison photoluminescent perovskite powder. | 3-4 · 2.3 Photoluminescence and Bandgap of GTUB3 · Table 1; Figures S14-S15 |
| highly efficient perovskite solar cellresearch_0114__mat__mat_perovskite_cell_control | Electrode · Pristine Control · Unknown | Comparison full perovskite solar-cell stack. | 3-4 · 2.3 Photoluminescence and Bandgap of GTUB3 · Table 1; Figures S14-S15 |