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

4 measurement groups · 14 results

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

DFT electronic-structure optimisation and band-gap calculation using VASP; LDA+U for Ni and HSE06 hybrid functional band gap.

Density functional theory

Ni3(HITP)2 monolayer computational model · Model

8x8x1 Monkhorst-Pack grid for electronic structure/optimisation; 16x16x1 grid for transport; plane-wave cutoff 400 eV; monolayer z separation about 8 A.

Atmosphere: not_applicable
Geometry: Periodic monolayer unit cell.
Context: Pristine computational model.
Measurement source: main p.3 / article p.19463 · Results and discussion · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Optimised a_x lattice constant	21.32 A (experimental 21.75 A)	—	—	Table Exact Reported	main p.3 / article p.19463 · Results and discussion · Table 1
Optimised a_y lattice constant	21.32 A (experimental 21.75 A)	—	—	Table Exact Reported	main p.3 / article p.19463 · Results and discussion · Table 1
HSE06 band gap	0.25 eV	—	—	Table Exact Reported	main p.3 / article p.19463 · Results and discussion · Table 1
LDA band gap	0.07 eV	—	—	Table Exact Reported	main p.3 / article p.19463 · Results and discussion · Table 1

DFT electronic-structure optimisation and band-gap calculation using VASP; LDA and HSE06 hybrid functional band gap.

Density functional theory

Pd3(HITP)2 monolayer computational model · Model

8x8x1 Monkhorst-Pack grid for electronic structure/optimisation; 16x16x1 grid for transport; plane-wave cutoff 400 eV; monolayer z separation about 8 A.

Atmosphere: not_applicable
Geometry: Periodic monolayer unit cell.
Context: Pristine computational model.
Measurement source: main p.3 / article p.19463 · Results and discussion · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Optimised a_x lattice constant	21.78 A	—	—	Table Exact Reported	main p.3 / article p.19463 · Results and discussion · Table 1
Optimised a_y lattice constant	21.78 A	—	—	Table Exact Reported	main p.3 / article p.19463 · Results and discussion · Table 1
HSE06 band gap	0.32 eV	—	—	Table Exact Reported	main p.3 / article p.19463 · Results and discussion · Table 1
LDA band gap	0.11 eV	—	—	Table Exact Reported	main p.3 / article p.19463 · Results and discussion · Table 1

Classical molecular dynamics with empirical potential and Green-Kubo thermal-conductivity calculation in LAMMPS.

Electrical conductivity Molecular dynamics

Pt3(HITP)2 monolayer computational model · Model

Rectangular 2x2 unit cell; 10 replicas; constant energy dynamics for 3.2 ns after equilibration at 300 K; sheet-to-sheet spacing 0.3 nm.

Temperature: 300
Atmosphere: not_applicable
Geometry: Single-sheet in-plane thermal conductivity; armchair and perpendicular directions.
Context: Pristine computational model.
Measurement source: SI p.4 · Classical molecular dynamics calculation

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Single-sheet thermal conductivity, armchair direction	0.97 +/- 0.03 W/mK	—	+/- 0.03 W m^-1 K^-1	Text Exact Reported	SI p.4 · Classical molecular dynamics calculation
Single-sheet thermal conductivity, perpendicular direction	1.25 +/- 0.03 W/mK	—	+/- 0.03 W m^-1 K^-1	Text Exact Reported	SI p.4 · Classical molecular dynamics calculation

DFT electronic-structure optimisation and band-gap calculation using VASP; LDA and HSE06 hybrid functional band gap.

Density functional theory

Pt3(HITP)2 monolayer computational model · Model

8x8x1 Monkhorst-Pack grid for electronic structure/optimisation; 16x16x1 grid for transport; plane-wave cutoff 400 eV; monolayer z separation about 8 A.

Atmosphere: not_applicable
Geometry: Periodic monolayer unit cell.
Context: Pristine computational model.
Measurement source: main p.3 / article p.19463 · Results and discussion · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Optimised a_x lattice constantMarked as a best value within this paper	22.06 A	—	—	Table Exact Reported	main p.3 / article p.19463 · Results and discussion · Table 1
Optimised a_y lattice constantMarked as a best value within this paper	22.06 A	—	—	Table Exact Reported	main p.3 / article p.19463 · Results and discussion · Table 1
HSE06 band gapMarked as a best value within this paper	0.42 eV	—	—	Table Exact Reported	main p.3 / article p.19463 · Results and discussion · Table 1
LDA band gapMarked as a best value within this paper	0.27 eV	—	—	Table Exact Reported	main p.3 / article p.19463 · Results and discussion · Table 1