He Y., Spataru C.D., Leonard F. et al. · Physical Chemistry Chemical Physics · 2017 · 19461-19467
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 authors argue that synthesising highly crystalline and pure 2D MOFs is a promising route toward thermoelectric materials because ZT grows with charge-carrier mean free path.
Caveat: ZT values depend on the assumed electronic mean free path and on computed lattice/electronic thermal conductivities.
main p.6 / article p.19466 · Thermoelectric properties · Figure 5 · Linked to 2 structured results
The paper is a purely computational atomistic study and reports no first-hand synthesis route.
Caveat: The introduction cites experimentally synthesised Ni3(HITP)2 thin films from prior work, but no recipe is reported or used as first-hand synthesis evidence.
main p.1 / article p.19461 · Abstract
Multilayer X3(HITP)2 models are metallic and have much lower calculated Seebeck coefficients than the semiconducting monolayer models.
Caveat: Only Ni3(HITP)2 multilayer Seebeck values are explicitly reported in the main text; multilayer band structures for all three metals are shown in SI Figure S1.
main p.4 / article p.19464 · Electronic structure · Figure S1 · Linked to 3 structured results
Pt3(HITP)2 is predicted to be the best thermoelectric material among Ni3(HITP)2, Pd3(HITP)2 and Pt3(HITP)2 for both n-type and p-type doping.
Caveat: Key PF and Seebeck peak values are figure-read estimates; the ranking is directly stated in text.
main p.5 / article p.19465 · Thermoelectric properties · Figure 3 · Linked to 6 structured results
The Seebeck coefficient increases from Ni to Pd to Pt because the density of states near the band edge systematically increases across the metal series.
Caveat: Trend is calculated for ideal monolayers; defects, grain boundaries and unknown mean free path are neglected.
main p.5 / article p.19465 · Thermoelectric properties · Figure 2 · Linked to 4 structured results
Metal ion selection controls thermoelectric transport through band-gap, band-dispersion and metal-ligand orbital-overlap changes.
Caveat: Mechanism is derived from calculated band structures, band alignment and partial density of states rather than direct experimental measurement.
main p.6 / article p.19466 · Conclusions · Linked to 3 structured results
The Wiedemann-Franz law is valid for high-concentration n-type carriers in these models but can fail strongly for p-type carriers, especially Pt3(HITP)2.
Caveat: Lorenz-number results are computed at 300 K from modelled Landauer transport.
main p.5 / article p.19465 · Thermoelectric properties · Figure 4 · Linked to 2 structured results
Names and aliases are kept exactly within the paper’s own identity model.
| Material | Composition | Structure context | Source |
|---|---|---|---|
| Ni3(HITP)2 two-dimensional metal-organic framework modelBrowse family: Ni₃(HITP)₂ / Ni–HITP | Ni3(HITP)2Ni square-planar d8 metal sites in X3(HITP)2. · HITP = 2,3,6,7,10,11-hexaiminotriphenylene. | 2D · Model SystemHexagonal monolayer X3(HITP)2 structure based on experimental Ni3(HITP)2; multilayer model considered separately and calculated to be metallic. | main p.2 / article p.19462 · Results and discussion |
| Pd3(HITP)2 two-dimensional metal-organic framework model | Pd3(HITP)2Pd square-planar d8 metal sites substituted into the X3(HITP)2 framework. · HITP = 2,3,6,7,10,11-hexaiminotriphenylene. | 2D · Model SystemOptimised hexagonal monolayer X3(HITP)2 model; multilayer model considered in SI Figure S1. | main p.2 / article p.19462 · Results and discussion |
| Pt3(HITP)2 two-dimensional metal-organic framework model | Pt3(HITP)2Pt square-planar d8 metal sites substituted into the X3(HITP)2 framework. · HITP = 2,3,6,7,10,11-hexaiminotriphenylene. | 2D · Model SystemOptimised hexagonal monolayer X3(HITP)2 model; predicted best thermoelectric performer among the three metals. | main p.2 / article p.19462 · Introduction |
Sample form, processing state and composition status define the context for measurements.
| Sample | Form and role | Processing and geometry | Source |
|---|---|---|---|
| Ni3(HITP)2 monolayer computational modelresearch_0306__mat__ni3_hitp2 | Model · Model System · Model | Optimised using DFT/LDA+U for Ni; HSE06 band gap used for thermoelectric transport.not_applicable · Monolayer model; simulation cell z dimension increased to about 8 A to avoid image interactions. | SI p.1 · Ab initio calculation |
| Ni3(HITP)2 multilayer computational modelresearch_0306__mat__ni3_hitp2 | Model · Model System · Model | DFT+LDA multilayer band-structure model.not_applicable · Multilayer made by replicating a monolayer along z with layer distance 3.3 A. | SI p.5 · Figure S1 caption · Figure S1 |
| Pd3(HITP)2 monolayer computational modelresearch_0306__mat__pd3_hitp2 | Model · Model System · Model | Optimised using DFT/LDA; HSE06 band gap used for thermoelectric transport.not_applicable · Monolayer model; simulation cell z dimension increased to about 8 A to avoid image interactions. | SI p.1 · Ab initio calculation |
| Pd3(HITP)2 multilayer computational modelresearch_0306__mat__pd3_hitp2 | Model · Model System · Model | DFT+LDA multilayer band-structure model.not_applicable · Multilayer made by replicating a monolayer along z with layer distance 3.3 A. | SI p.5 · Figure S1 caption · Figure S1 |
| Pt3(HITP)2 monolayer computational modelresearch_0306__mat__pt3_hitp2 | Model · Model System · Model | Optimised using DFT/LDA; HSE06 band gap used for thermoelectric transport. GGA/PW91 with spin-orbit coupling was also checked for Pt band structure.not_applicable · Monolayer model; simulation cell z dimension increased to about 8 A to avoid image interactions. | SI p.1 · Ab initio calculation |
| Pt3(HITP)2 multilayer computational modelresearch_0306__mat__pt3_hitp2 | Model · Model System · Model | DFT+LDA multilayer band-structure model.not_applicable · Multilayer made by replicating a monolayer along z with layer distance 3.3 A. | SI p.5 · Figure S1 caption · Figure S1 |