Erickson K.J., Leonard F., Stavila V. et al. · Advanced Materials · 2015 · 3453-3459
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 paper reports the first measurement of thermoelectric behaviour by a MOF using electrically conducting TCNQ@Cu3(BTC)2 thin films.
Caveat: ZT is low because electrical conductivity is low.
main p.2, article p.3454 · Results · Linked to 4 structured results
The MOF's Seebeck coefficient and thermal conductivity are promising, but the low electrical conductivity is the main reason for its low ZT.
main p.4, article p.3456 · Results · Figure 5 · Linked to 5 structured results
The measured film thermal conductivity is much lower than calculated crystalline Cu3(BTC)2 and TCNQ@Cu3(BTC)2 values, implying disorder such as grain boundaries, pore molecules or other phonon scatterers strongly reduces thermal conductivity.
Caveat: Disorder mechanism is inferred rather than directly quantified.
main p.4, article p.3456 · Results · Figure 4 · Linked to 3 structured results
Positive Seebeck coefficient and DFT DOS place the Fermi level near the Cu3(BTC)2 valence band after TCNQ infiltration, consistent with hole transport.
Caveat: DOS result is computational and depends on the selected TCNQ/water configuration.
main p.2, article p.3454 · Results · Figure 3 · Linked to 3 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Cu3(BTC)2; HKUST-1Browse family: HKUST-1 / Cu₃(BTC)₂ | Cu3(BTC)2, where BTC = benzene-1,3,5-tricarboxylateCu(II) paddlewheel/dimer units in HKUST-1. · Benzene tricarboxylate (BTC). | 3D · PristinePolycrystalline HKUST-1 thin film with preferred (111) orientation; parent framework is insulating before TCNQ infiltration. | main p.1, article p.3453 · Introduction |
| MOF-5 computational benchmark | MOF-5Zn4O clusters in literature MOF-5 model. · 1,4-benzenedicarboxylate linkers in MOF-5. | 3D · Model SystemCrystalline MOF-5 model used only to validate molecular-dynamics thermal conductivity calculations. | main p.4, article p.3456 · Results |
| TCNQ@Cu3(BTC)2Browse family: HKUST-1 / Cu₃(BTC)₂ | TCNQ guest molecules in Cu3(BTC)2; experimentally observed average concentration described as about one TCNQ per poreCu(II) dimers in the Cu3(BTC)2 framework, bridged/interacting with TCNQ guest molecules. · BTC framework linkers plus tetracyanoquinodimethane (TCNQ) guest molecules. | 3D · CompositeGuest-loaded HKUST-1 thin film; TCNQ infiltration gives blue-green regions, C=N Raman features and electrically conducting behaviour. | main p.2, article p.3454 · Results · Figure 1 |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Crystalline Cu3(BTC)2 computational modelresearch_0450__mat__cu3btc2 | Model · Model System · Model | DFT-relaxed/experimental Cu3(BTC)2 structure and MD supercell model. | main p.6, article p.3458 · Electronic Structure Calculations · Figure 3 |
| Pristine Cu3(BTC)2 thin-film device on quartzresearch_0450__mat__cu3btc2 | Thin Film · Pristine Control · Pristine Framework | Automated layer-by-layer liquid-phase film before TCNQ infiltration; activated at 180 deg C in vacuum before infiltration experiments.Fused quartz substrate, 19 x 19 mm2, 0.55 mm thick, with prepatterned Au pads · 200 nm nominal thickness | main p.6, article p.3458 · Experimental Section |
| Uninfiltrated Cu3(BTC)2 region C on the partially immersed quartz deviceresearch_0450__mat__cu3btc2 | Thin Film · Pristine Control · Pristine Framework | Upper/uninfiltrated region after partial immersion of the device in TCNQ/methanol.Fused quartz substrate with prepatterned Au contacts · 200 nm nominal Cu3(BTC)2 film | main p.3, article p.3455 · Figure 1 caption · Figure 1 |
| Crystalline MOF-5 MD validation modelresearch_0450__mat__mof5_model | Model · Model System · Model | Green-Kubo molecular-dynamics benchmark model. | SI p.7 · Molecular dynamics simulations of thermal conductivity |
| TCNQ@Cu3(BTC)2 computational modelresearch_0450__mat__tcnq_cu3btc2 | Model · Model System · Model | Periodic DFT/MD model with TCNQ guest molecules in Cu3(BTC)2 pores; DFT DOS model includes water on remaining uncoordinated Cu dimers. | main p.6, article p.3458 · Electronic Structure Calculations · Figure 3 |
| TCNQ-infiltrated Cu3(BTC)2 thin-film region A on quartzresearch_0450__mat__tcnq_cu3btc2 | Thin Film · Target Sample · Guest Loaded | Activated Cu3(BTC)2 film partially immersed in saturated TCNQ/methanol for about 24 h, rinsed with methanol and dried under N2.Fused quartz substrate with 200 x 500 um Au pads at 85, 110, 135 and 160 um spacings · 200 nm nominal Cu3(BTC)2 film | main p.3, article p.3455 · Figure 1 caption · Figure 1 |
| TCNQ@Cu3(BTC)2 TDTR film on p-Si/SiO2research_0450__mat__tcnq_cu3btc2 | Thin Film · Target Sample · Guest Loaded | Deposited using a method similar to the quartz device, then prepared with Al transducer dots for TDTR.p-Si wafer coated with 100 nm thermal oxide; patterned Au pads; 200 nm thick, 0.75 mm diameter Al dots for TDTR · 200 nm thick TCNQ@Cu3(BTC)2 MOF film | main p.6, article p.3458 · Thermal Conductivity Measurements · Figure 4 |