Aubrey M.L., Wiers B.M., Andrews S.C. et al. · Nature Materials · 2018 · 625-632
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.
KxFe2(BDP)3 reaches MOF field-effect electron mobility comparable to common semiconductors and has peak measured FET mobility of about 0.84 cm2 V-1 s-1 at x = 0.98.
Caveat: FET mobilities are lower-bound estimates because the active gated fraction of each crystal is unknown.
main p.5, article p.629 · Conductivity and charge mobility · Fig. 5d · Linked to 3 structured results
Potassium naphthalenide reduction of Fe2(BDP)3 gives topotactic KxFe2(BDP)3 while preserving permanent porosity at x = 0.9 and 1.1.
Caveat: BET surface area decreases substantially with K insertion.
main p.2, article p.626 · Synthesis and spectroscopic properties · Fig. 2a,b · Linked to 3 structured results
The large difference between single-crystal and pressed-pellet conductivities, plus the alignment of microcrystal long axes with iron-pyrazolate chains, supports strongly anisotropic one-dimensional conduction.
Caveat: Direct four-contact conductivity on reduced single crystals was estimated rather than measured because no four-contact devices survived repeated reduction.
main p.6, article p.630 · Conductivity and charge mobility · Figs. S32-S33 · Linked to 3 structured results
Sub-stoichiometric reductive insertion of potassium is presented as a general synthetic strategy for creating tunable porous conductor-based devices from stable MOFs.
Caveat: Demonstrated experimentally for Fe2(BDP)3; generality to other MOFs is proposed rather than established here.
main p.1, article p.625 · Abstract · Linked to 3 structured results
For low K contents up to x = 0.8, added electrons are thermally delocalized along iron-pyrazolate chains on the Mossbauer timescale; partial localization appears for x >= 0.9.
Caveat: Mossbauer fitting does not exclude unexpected low-spin Fe(II) components in all cases.
main p.4, article p.628 · Synthesis and spectroscopic properties · Figs. 3a, S3-S5 · Linked to 3 structured results
DFT/HSE calculations support small-polaron formation and low-temperature polaron hopping, while measured mobilities support electron delocalization at room temperature for 0.78 <= x < 2.
Caveat: Polaron calculations use the Fe(pz)3 model system rather than the full K-doped Fe2(BDP)3 framework.
SI p.16 · Extended Discussion of Computational Methods and Results · Linked to 4 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Fe2(BDP)3 | Fe2(BDP)3; BDP2- = 1,4-benzenedipyrazolateOne-dimensional chains of mu2-pyrazolate-bridged iron(III) octahedra. · 1,4-benzenedipyrazolate (BDP2-) | 3D · PristineThree-dimensional MOF with triangular channels and iron-pyrazolate chains parallel to the (001) direction. | main p.2, article p.626 · Synthesis and spectroscopic properties · Fig. 1a,b |
| Fe(pz)3 computational model chain | Fe(pz)3; pz = pyrazolate anionOne-dimensional chain of octahedral iron(III) sites. · Pyrazolate anion, C3H3N2- | 1D · Model SystemSmaller one-dimensional periodic model used to approximate Fe2(BDP)3 near the Fermi level. | main p.4, article p.628 · Electronic structure · Fig. 4 |
| Potassium-reduced KxFe2(BDP)3 | KxFe2(BDP)3, 0 < x <= 2.0Mixed-valence iron-pyrazolate chains after partial reduction of Fe(III) to Fe(II). · 1,4-benzenedipyrazolate (BDP2-) | 3D · PristineTopotactic potassium-inserted derivative of Fe2(BDP)3 with K+ ions in framework channels. | main p.2, article p.626 · Synthesis and spectroscopic properties · Fig. 1c |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Activated Fe2(BDP)3 bulk powderresearch_0029__mat__fe2_bdp3 | Powder · Pristine Control · Pristine Framework | Activated parent framework used for bulk reduction, PXRD, porosity, spectroscopy, magnetism and electrochemistry. | main Methods p.9 · General considerations |
| Fe2(BDP)3 composite working electrode for cyclic voltammetryresearch_0029__mat__fe2_bdp3 | Electrode · Composite Sample · Composite | Slurry of Fe2(BDP)3, Super P and PVDF drop-cast on carbon cloth and desolvated at 180 C for approximately 2 h.Carbon cloth | main Methods p.9 · Electrochemical measurements · Fig. 3b |
| Fe2(BDP)3 single-microcrystal FET deviceresearch_0029__mat__fe2_bdp3 | Single Crystal · Pristine Control · Pristine Framework | Microcrystals drop-cast or suspended, placed between electrodes, and contacted with Pt/C pads by electron-beam-induced deposition.FET-ready silicon substrate with 200 nm SiO2 and interdigitated microelectrode arrays · Acicular microcrystals from <100 nm to >20 um length | main p.5, article p.629 · Conductivity and charge mobility · Fig. 1e; Fig. 5 |
| Periodic Fe(pz)3 computational modelresearch_0029__mat__fe_pz3_model | Model · Model System · Model | Periodic one-dimensional Fe(pz)3 and doped/charged Fe(pz)3 supercell calculations. | SI p.13-20 · Extended Discussion of Computational Methods and Results · Figs. S9-S14; Tables S3-S5 |
| Bulk KxFe2(BDP)3 powder seriesresearch_0029__mat__kx_fe2_bdp3 | Powder · Target Sample · Doped | Potassium naphthalenide-reduced powder; potassium-to-iron ratios confirmed by ICP-OES and EDS. | main p.2, article p.626 · Synthesis and spectroscopic properties · Fig. 2 |
| KxFe2(BDP)3/PMMA FP-TRMC filmsresearch_0029__mat__kx_fe2_bdp3 | Thin Film · Target Sample · Composite | Fe2(BDP)3/poly(methylmethacrylate) films, 50/50 wt%, cast onto quartz and measured under N2.Quartz substrate | main Methods p.10 · FP-TRMC measurements |
| Pressed pellets of KxFe2(BDP)3research_0029__mat__kx_fe2_bdp3 | Pellet · Target Sample · Doped | Pressed pellets used for four-point and impedance measurements of reduced powders. | SI p.27-39 · Pressed pellet conductivity and impedance · Figs. S21, S32, S33 |
| Stepwise-reduced KxFe2(BDP)3 single-microcrystal FET devicesresearch_0029__mat__kx_fe2_bdp3 | Single Crystal · Target Sample · Doped | Devices reduced stepwise in THF with potassium naphthalenide, protected with polystyrene during transfer, and measured after each reduction.FET-ready silicon substrate with 200 nm SiO2 and interdigitated microelectrode arrays · Individual microcrystals; dimensions vary by device | main p.5, article p.629 · Conductivity and charge mobility · Fig. 5c,d |