Thermoelectric — Two-dimensional metal-organic frameworks with high thermoelectric efficiency through metal ion selection

5 measurement groups · 24 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

Landauer formalism using full DFT band electronic structure and HSE06 band gap.

Density functional theory

Ni3(HITP)2 monolayer computational model · Model

Room-temperature carrier-concentration-dependent n-type and p-type thermoelectric transport; perfect crystalline material; mean free path lambda treated as an unknown parameter.

Temperature: 300
Atmosphere: not_applicable
Geometry: Monolayer transport along y direction; 16x16x1 k-point grid; Gaussian smearing width 0.005 eV.
Context: Pristine computational model.
Measurement source: main p.4 / article p.19464 · Thermoelectric properties · Figure 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Peak power factor over mean free path, n-type	about 50 W K^-2 cm^-2 from Figure 3g	—	—	Visual Estimate Approximate	main p.4 / article p.19464 · Thermoelectric properties · Figure 3g
Peak power factor over mean free path, p-type	about 25 W K^-2 cm^-2 from Figure 3h	—	—	Visual Estimate Approximate	main p.4 / article p.19464 · Thermoelectric properties · Figure 3h
Peak absolute Seebeck coefficient, n-type	about 270 uV K^-1 from Figure 3a	—	—	Visual Estimate Approximate	main p.4 / article p.19464 · Thermoelectric properties · Figure 3a
Peak absolute Seebeck coefficient, p-type	about 150 uV K^-1 from Figure 3b	—	—	Visual Estimate Approximate	main p.4 / article p.19464 · Thermoelectric properties · Figure 3b

DFT+LDA multilayer electronic band structure with calculated Seebeck coefficient.

Seebeck and thermopower measurements Density functional theory

Ni3(HITP)2 multilayer computational model · Model

Multilayer thin-film-like model; metallic multilayer behaviour compared with semiconducting monolayer.

Atmosphere: not_applicable
Geometry: Multilayer model; in-plane and out-of-plane Seebeck directions.
Context: Pristine computational model.
Measurement source: main p.4 / article p.19464 · Electronic structure · Figure S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Multilayer electronic character	multilayer systems are metallic	—	—	Text Qualitative	main p.4 / article p.19464 · Electronic structure · Figure S1
Multilayer Ni3(HITP)2 Seebeck coefficient, in-plane	18 uV K^-1	—	—	Text Exact Reported	main p.4 / article p.19464 · Electronic structure
Multilayer Ni3(HITP)2 Seebeck coefficient, out-of-plane	0.8 uV K^-1	—	—	Text Exact Reported	main p.4 / article p.19464 · Electronic structure

Landauer formalism using full DFT band electronic structure and HSE06 band gap.

Density functional theory

Pd3(HITP)2 monolayer computational model · Model

Room-temperature carrier-concentration-dependent n-type and p-type thermoelectric transport; perfect crystalline material; mean free path lambda treated as an unknown parameter.

Temperature: 300
Atmosphere: not_applicable
Geometry: Monolayer transport along y direction; 16x16x1 k-point grid; Gaussian smearing width 0.005 eV.
Context: Pristine computational model.
Measurement source: main p.4 / article p.19464 · Thermoelectric properties · Figure 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Peak power factor over mean free path, n-type	about 50 W K^-2 cm^-2 from Figure 3g	—	—	Visual Estimate Approximate	main p.4 / article p.19464 · Thermoelectric properties · Figure 3g
Peak power factor over mean free path, p-type	about 70 W K^-2 cm^-2 from Figure 3h	—	—	Visual Estimate Approximate	main p.4 / article p.19464 · Thermoelectric properties · Figure 3h
Peak absolute Seebeck coefficient, n-type	about 370 uV K^-1 from Figure 3a	—	—	Visual Estimate Approximate	main p.4 / article p.19464 · Thermoelectric properties · Figure 3a
Peak absolute Seebeck coefficient, p-type	about 310 uV K^-1 from Figure 3b	—	—	Visual Estimate Approximate	main p.4 / article p.19464 · Thermoelectric properties · Figure 3b

Landauer formalism using full DFT band electronic structure and HSE06 band gap.

Density functional theory

Pt3(HITP)2 monolayer computational model · Model

Room-temperature carrier-concentration-dependent n-type and p-type thermoelectric transport; perfect crystalline material; mean free path lambda treated as an unknown parameter.

Temperature: 300
Atmosphere: not_applicable
Geometry: Monolayer transport along y direction; 16x16x1 k-point grid; Gaussian smearing width 0.005 eV.
Context: Pristine computational model.
Measurement source: main p.4 / article p.19464 · Thermoelectric properties · Figure 3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Peak power factor over mean free path, n-typeMarked as a best value within this paper	about 66 W K^-2 cm^-2 from Figure 3g	—	—	Visual Estimate Approximate	main p.4 / article p.19464 · Thermoelectric properties · Figure 3g
Peak power factor over mean free path, p-typeMarked as a best value within this paper	about 135 W K^-2 cm^-2 from Figure 3h	—	—	Visual Estimate Approximate	main p.4 / article p.19464 · Thermoelectric properties · Figure 3h
Peak absolute Seebeck coefficient, n-typeMarked as a best value within this paper	about 560 uV K^-1 from Figure 3a	—	—	Visual Estimate Approximate	main p.4 / article p.19464 · Thermoelectric properties · Figure 3a
Peak absolute Seebeck coefficient, p-typeMarked as a best value within this paper	about 620 uV K^-1 from Figure 3b	—	—	Visual Estimate Approximate	main p.4 / article p.19464 · Thermoelectric properties · Figure 3b

Calculated Lorenz number from Landauer sigma and kappa_e at 300 K, plus ZT estimate using peak power factor and lattice thermal conductivity.

Thermal transport measurements

Pt3(HITP)2 monolayer computational model · Model

n-type optimum about 2 x 10^12 cm^-2; p-type optimum about 5 x 10^12 cm^-2; ZT plotted versus electronic mean free path lambda.

Temperature: 300
Atmosphere: not_applicable
Geometry: Monolayer Pt3(HITP)2 model.
Context: Pristine computational model.
Measurement source: main p.5 / article p.19465 · Thermoelectric properties · Figures 4 and 5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Effective Lorenz number at high n-type carrier concentration	about 2.3 x 10^-8 W ohm K^-2	—	—	Text Approximate	main p.5 / article p.19465 · Thermoelectric properties · Figure 4a
Estimated lattice thermal conductivity used for ZT	about 1 W K^-1 m^-1	—	—	Text Approximate	main p.5 / article p.19465 · Thermoelectric properties · Figure 5
Electronic thermal conductivity over mean free path at n-type optimum	about 1.25 x 10^4 W K^-1 cm^-2	—	—	Text Approximate	main p.5 / article p.19465 · Thermoelectric properties · Figure 3
Electronic thermal conductivity over mean free path at p-type optimum	about 6.28 x 10^3 W K^-1 cm^-2	—	—	Text Approximate	main p.5 / article p.19465 · Thermoelectric properties · Figure 3
Effective Lorenz number at high p-type carrier concentration	about 0.5 x 10^-8 W ohm K^-2	—	—	Text Approximate	main p.5 / article p.19465 · Thermoelectric properties · Figure 4b
Carrier concentration for best n-type power factor	about 2 x 10^12 cm^-2	—	—	Text Approximate	main p.5 / article p.19465 · Thermoelectric properties · Figure 3g
Carrier concentration for best p-type power factor	about 5 x 10^12 cm^-2	—	—	Text Approximate	main p.5 / article p.19465 · Thermoelectric properties · Figure 3h
ZT at lambda = 50 A, n-type	about 0.6 from Figure 5	—	—	Visual Estimate Approximate	main p.5 / article p.19465 · Thermoelectric properties · Figure 5
ZT at lambda = 50 A, p-typeMarked as a best value within this paper	about 1.55 from Figure 5	—	—	Visual Estimate Approximate	main p.5 / article p.19465 · Thermoelectric properties · Figure 5