Computational Modelling — Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications

11 measurement groups · 53 results

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

DFT-PBE, GFN1-xTB, GFN2-xTB band structure and BoltzTraP2 TE calculations

Density functional theory

Cd3C6O6 monolayer model · Model

Cd3C6O6 monolayer, AA-stacked, and AB-stacked/third stacked geometry compared; transport calculated at 300 K.

Temperature: 300
Atmosphere: not_applicable
Geometry: periodic cells
Context: model_system
Measurement source: SI text around Figures S18-S21 · Supporting Information · Figures S18-S21

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cd3C6O6 stacked electronic behaviour	AA- and AB-stacked Cd3C6O6 computed by DFT-PBE and GFN1-xTB showed metallic behaviour	—	—	Text Qualitative	main p.6, article p.3981 · Results and Discussion · Figure S18
Cd3C6O6 AA-stacked power-factor increase relative to Zn3C6O6 AA-stacked	around 0.2 mW m^-1 K^-2 higher with DFT-PBE	—	—	Text Approximate	main p.8, article p.3983 · Thermoelectric Properties · Figure S20
Cd3C6O6 AA-stacked electrical-conductivity increase relative to Zn3C6O6 AA-stacked	around 2 x 10^5 ohm^-1 m^-1 higher with DFT-PBE	200000 ohm^-1 m^-1	—	Text Approximate	main p.8, article p.3983 · Thermoelectric Properties · Figure S20
Cd3C6O6 monolayer electronic behaviour	semimetallic with GFN1-xTB; semiconducting with GFN2-xTB and DFT-PBE	—	—	Text Qualitative	main p.6, article p.3981 · Results and Discussion · Figure S18
Cd3C6O6 monolayer power-factor decrease relative to Zn3C6O6 monolayer	decrease of 0.2 mW m^-1 K^-2	—	—	Text Approximate	main p.7, article p.3982 · Thermoelectric Properties · Figure S19

VASP DFT-PBE/PBE+U/DFT-D3, DFT-HSE06, DFTB+ SCC-DFTB/3ob or mio, GFN1-xTB, GFN2-xTB; VASPKIT; BoltzTraP2

Density functional theory

Zn3C6O6 monolayer model · Model

PBE+U with U = 3 eV and J = 0 for localised d orbitals; 550 eV plane-wave cutoff; DFT-D3 zero damping; energy convergence 1e-5 eV; force convergence 0.01 eV/A for DFT and 1e-4 eV/A for DFTB; BoltzTraP2 at 300 K with constant relaxation time 1e-14 s.

Temperature: 300 for thermoelectric transport
Atmosphere: not_applicable
Geometry: periodic computational cell
Context: model_system
Measurement source: main pp.3-4, article pp.3978-3979 · Theoretical Calculations

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source

CPU-hours for optimisation, DOS, and band-structure calculations

Zn3C6O6 monolayer model · Model

Simulation-time comparison across DFT-PBE, DFT-HSE06, DFTB-3ob/mio, GFN1-xTB, and GFN2-xTB for modelled MOFs.

Atmosphere: not_applicable
Geometry: computational benchmark
Context: model_system
Measurement source: main p.6, article p.3981 · Results and Discussion · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CPU-hours for Cd3C6O6 monolayer DFT-PBE calculation set	57 CPU-hours	—	—	Table Exact Reported	main p.6, article p.3981 · Results and Discussion · Table 1
CPU-hours for Cd3C6O6 monolayer GFN1-xTB calculation setMarked as a best value within this paper	0.5 CPU-hours	—	—	Table Exact Reported	main p.6, article p.3981 · Results and Discussion · Table 1
CPU-hours for Ni3(HITP)2 monolayer DFT-PBE calculation set	765 CPU-hours	—	—	Table Exact Reported	main p.6, article p.3981 · Results and Discussion · Table 1
CPU-hours for Ni3(HITP)2 monolayer GFN1-xTB calculation setMarked as a best value within this paper	2.5 CPU-hours	—	—	Table Exact Reported	main p.6, article p.3981 · Results and Discussion · Table 1
CPU-hours for Zn3C6O6 monolayer DFT-PBE calculation set	105 CPU-hours	—	—	Table Exact Reported	main p.6, article p.3981 · Results and Discussion · Table 1
CPU-hours for Zn3C6O6 monolayer GFN1-xTB calculation setMarked as a best value within this paper	0.6 CPU-hours	—	—	Table Exact Reported	main p.6, article p.3981 · Results and Discussion · Table 1
CPU-hours for Zn-NH-MOF monolayer DFT-PBE calculation set	762 CPU-hours	—	—	Table Exact Reported	main p.6, article p.3981 · Results and Discussion · Table 1
CPU-hours for Zn-NH-MOF monolayer GFN1-xTB calculation setMarked as a best value within this paper	1 CPU-hour	—	—	Table Exact Reported	main p.6, article p.3981 · Results and Discussion · Table 1

DFT-PBE, GFN1-xTB, GFN2-xTB, DFTB-mio/3ob, DFT-HSE06; BoltzTraP2

Density functional theory

Flat AA-stacked Ni3(HITP)2 model · Model

Flat and wavy AA-stacked models compared; metallic for most methods except DFTB-mio.

Temperature: 300
Atmosphere: not_applicable
Geometry: AA-stacked periodic cell
Context: model_system
Measurement source: SI text around Figure S17 · Supporting Information · Figure S17

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source

DFT-PBE, GFN1-xTB, GFN2-xTB, DFTB-mio, DFT-HSE06; band structure/DOS and BoltzTraP2

Density functional theory

Flat Ni3(HITP)2 monolayer model · Model

Flat and wavy monolayer TE properties compared at 300 K.

Temperature: 300
Atmosphere: not_applicable
Geometry: monolayer periodic cell
Context: model_system
Measurement source: main pp.6,11, article pp.3981,3986 · Results and Discussion · Figures 3 and 9

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni3(HITP)2 monolayer band gap by DFT-PBE	0.105 eV	—	—	Text Exact Reported	main p.6, article p.3981 · Results and Discussion · Figure 3
Ni3(HITP)2 monolayer band gap by DFTB-mio/GFN-xTB/DFT-HSE06Marked as a best value within this paper	approximately 0.1 eV higher than 0.105 eV DFT-PBE, i.e. about 0.205 eV	—	—	Calculated From Reported Approximate	main p.6, article p.3981 · Results and Discussion · Figure 3
Ni3(HITP)2 monolayer Seebeck coefficient peak by DFT-PBE	around 230 uV/K	—	—	Text Approximate	main p.11, article p.3986 · Thermoelectric Properties · Figure 9
Ni3(HITP)2 monolayer Seebeck coefficient peak by DFTB-mioMarked as a best value within this paper	around 700 uV/K	—	—	Text Approximate	main p.11, article p.3986 · Thermoelectric Properties · Figure 9
Ni3(HITP)2 monolayer Seebeck coefficient peak by GFN-xTB	around 300 uV/K	—	—	Text Approximate	main p.11, article p.3986 · Thermoelectric Properties · Figure 9
Ni3(HITP)2 monolayer Seebeck coefficient peak by DFT-HSE06	around 300 uV/K	—	—	Text Approximate	main p.11, article p.3986 · Thermoelectric Properties · Figure 9
Wavy Ni3(HITP)2 monolayer power-factor decrease versus flat monolayer	0.1 mW m^-1 K^-2 smaller PF	—	—	Text Approximate	main p.11, article p.3986 · Thermoelectric Properties · Figure 9
Wavy Ni3(HITP)2 monolayer conductivity decrease versus flat monolayer	around 0.005 x 10^5 ohm^-1 m^-1 less electrically conducting	500 ohm^-1 m^-1	—	Text Approximate	main p.11, article p.3986 · Thermoelectric Properties · Figure 9

DFT-PBE/GFN1-xTB/DFTB-3ob/DFT-HSE06 band structure and BoltzTraP2 TE calculations

Density functional theory

Zn3C6O6 AA-stacked model · Model

Metallic systems plotted over approximately 3 kBT window around EF; DFTB-3ob predicted wide-band-gap semiconductor instead.

Temperature: 300
Atmosphere: not_applicable
Geometry: AA-stacked periodic cell
Context: model_system
Measurement source: main p.7, article p.3982 · Thermoelectric Properties · Figure S16

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
AA-stacked Zn3C6O6 Seebeck coefficient range	around 0 to 50 uV/K	—	range	Text Range	main p.7, article p.3982 · Thermoelectric Properties · Figure S16
AA-stacked Zn3C6O6 electrical conductivity by DFT-PBEMarked as a best value within this paper	4 x 10^5 ohm^-1 m^-1	400000 ohm^-1 m^-1	—	Text Rounded Reported	main p.7, article p.3982 · Thermoelectric Properties · Figure S16

DFT-PBE, GFN1-xTB, GFN2-xTB, DFTB-3ob, DFT-HSE06; band structure/DOS and BoltzTraP2 thermoelectric calculations

Density functional theory

Zn3C6O6 monolayer model · Model

Fermi energy set between valence and conduction bands for semiconductor TE plots; transport calculated at 300 K.

Temperature: 300
Atmosphere: not_applicable
Geometry: monolayer periodic cell
Context: model_system
Measurement source: main pp.5,7,12, article pp.3980,3982,3987 · Results and Discussion · Figures 4, 10

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Zn3C6O6 monolayer band gap by DFT-PBE	0.82 eV	—	—	Text Exact Reported	main p.12, article p.3987 · Results and Discussion · Figure 10
Zn3C6O6 monolayer band gap by DFTB-3ob	1.98 eV	—	—	Text Exact Reported	main p.12, article p.3987 · Results and Discussion · Figure 10
Zn3C6O6 monolayer band gap by GFN1-xTB	0.81 eV	—	—	Text Exact Reported	main p.12, article p.3987 · Results and Discussion · Figure 10
Zn3C6O6 monolayer band gap by GFN2-xTB	0.60 eV	—	—	Text Exact Reported	main p.12, article p.3987 · Results and Discussion · Figure 10
Zn3C6O6 monolayer band gap by DFT-HSE06	4.01 eV	—	—	Text Exact Reported	main p.12, article p.3987 · Results and Discussion · Figure 10
Zn3C6O6 monolayer p-type power-factor advantage over n-type	around 0.3 mW m^-1 K^-2 higher for p-type doping compared to n-type doping	—	—	Text Approximate	main p.7, article p.3982 · Thermoelectric Properties · Figure 4
Zn3C6O6 monolayer Seebeck coefficient peak by DFT-PBE, n-type	around 1200 uV/K	—	—	Text Approximate	main p.7, article p.3982 · Thermoelectric Properties · Figure 4
Zn3C6O6 monolayer Seebeck coefficient peak by DFT-PBE, p-type	around 1300 uV/K	—	—	Text Approximate	main p.7, article p.3982 · Thermoelectric Properties · Figure 4
Zn3C6O6 monolayer Seebeck coefficient by DFTB-3ob and DFT-HSE06Marked as a best value within this paper	around 1500 uV/K in both valence and conduction regions	—	—	Text Approximate	main p.7, article p.3982 · Thermoelectric Properties · Figure 4
Zn3C6O6 monolayer Seebeck coefficient peak by GFN2-xTB, n-type	around 700 uV/K	—	—	Text Approximate	main p.7, article p.3982 · Thermoelectric Properties · Figure 4
Zn3C6O6 monolayer Seebeck coefficient peak by GFN2-xTB, p-type	around 800 uV/K	—	—	Text Approximate	main p.7, article p.3982 · Thermoelectric Properties · Figure 4
Zn3C6O6 monolayer maximum electrical conductivity by DFT-PBE/GFN1-xTB	approximately 0.2 x 10^5 ohm^-1 m^-1	20000 ohm^-1 m^-1	—	Text Approximate	main p.7, article p.3982 · Thermoelectric Properties · Figure 4
Zn3C6O6 monolayer maximum electrical conductivity by DFTB-3ob and DFT-HSE06	approximately 0.05 x 10^5 ohm^-1 m^-1	5000 ohm^-1 m^-1	—	Text Approximate	main p.7, article p.3982 · Thermoelectric Properties · Figure 4
Zn3C6O6 monolayer maximum electrical conductivity by GFN2-xTBMarked as a best value within this paper	approximately 0.05 x 10^5 ohm^-1 m^-1 higher than DFT-PBE/GFN1-xTB, i.e. approximately 0.25 x 10^5 ohm^-1 m^-1	25000 ohm^-1 m^-1	—	Calculated From Reported Approximate	main p.7, article p.3982 · Thermoelectric Properties · Figure 4

DFT-PBE, GFN1-xTB, GFN2-xTB, DFTB-3ob band structure and BoltzTraP2 TE calculations

Density functional theory

Zn3C6O6 serrated model · Model

Calculated at 300 K; natural and adjusted band-gap comparisons were made.

Temperature: 300
Atmosphere: not_applicable
Geometry: serrated periodic cell
Context: model_system
Measurement source: main p.8, article p.3983 · Thermoelectric Properties · Figure 5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Serrated Zn3C6O6 electronic behaviour	DFT-PBE semiconductor; GFN-xTB semimetallic	—	—	Text Qualitative	main p.5, article p.3980 · Results and Discussion · Figure 1

DFT-PBE, GFN1-xTB, DFTB-3ob, DFT-HSE06; BoltzTraP2 TE calculations

Density functional theory

Zn-NH-MOF AA-stacked model · Model

AA-stacked Zn-NH-MOF modelled as semiconductor; DFT-PBE and GFN-xTB compared for p/n transport.

Temperature: 300
Atmosphere: not_applicable
Geometry: AA-stacked periodic cell
Context: model_system
Measurement source: main p.9, article p.3984 · Thermoelectric Properties · Figure 7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Zn-NH-MOF AA-stacked power factor by DFT-PBEMarked as a best value within this paper	around 0.4 mW m^-1 K^-2	—	—	Text Approximate	main p.10, article p.3985 · Thermoelectric Properties · Figure 7
Zn-NH-MOF AA-stacked electrical conductivity increase over monolayer	around 0.065 x 10^5 ohm^-1 m^-1 higher than the monolayer	6500 ohm^-1 m^-1	—	Text Approximate	main p.9, article p.3984 · Thermoelectric Properties · Figure 7

DFT-PBE, GFN1-xTB, GFN2-xTB, DFTB-3ob, DFT-HSE06; band structure/DOS and BoltzTraP2

Density functional theory

Wavy Zn-NH-MOF monolayer model · Model

Main wavy monolayer geometry; thermoelectric transport calculated at 300 K.

Temperature: 300
Atmosphere: not_applicable
Geometry: wavy monolayer periodic cell
Context: model_system
Measurement source: main pp.8,12, article pp.3983,3987 · Results and Discussion · Figures 6, 10

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Zn-NH-MOF flat-to-wavy monolayer n-type power-factor decrease	decrease by around 0.2 mW m^-1 K^-2	—	—	Text Approximate	main p.10, article p.3985 · Thermoelectric Properties · Figure 6 and Figure S13
Zn-NH-MOF flat-to-wavy monolayer Seebeck decrease	decrease by around 500 uV/K	—	—	Text Approximate	main p.10, article p.3985 · Thermoelectric Properties · Figure 6 and Figure S13
Zn-NH-MOF flat-to-wavy monolayer n-type conductivity decrease	decrease by around 0.015 x 10^5 ohm^-1 m^-1	1500 ohm^-1 m^-1	—	Text Approximate	main p.10, article p.3985 · Thermoelectric Properties · Figure 6 and Figure S13
Zn-NH-MOF monolayer band gap by DFT-PBE	0.36 eV	—	—	Text Exact Reported	main p.12, article p.3987 · Results and Discussion · Figure 10
Zn-NH-MOF monolayer band gap by DFTB-3ob	0.66 eV	—	—	Text Exact Reported	main p.12, article p.3987 · Results and Discussion · Figure 10
Zn-NH-MOF monolayer band gap by GFN1-xTBMarked as a best value within this paper	0.76 eV	—	—	Text Exact Reported	main p.12, article p.3987 · Results and Discussion · Figure 10
Zn-NH-MOF monolayer band gap by GFN2-xTB	0.66 eV	—	—	Text Exact Reported	main p.12, article p.3987 · Results and Discussion · Figure 10
Zn-NH-MOF monolayer band gap by DFT-HSE06	0.73 eV	—	—	Text Exact Reported	main p.12, article p.3987 · Results and Discussion · Figure 10
Zn-NH-MOF monolayer maximum Seebeck coefficient by DFT-PBE	around 520 uV/K	—	—	Text Approximate	main p.8, article p.3983 · Thermoelectric Properties · Figure 6
Zn-NH-MOF monolayer maximum Seebeck coefficient by DFTB-3ob	around 1170 uV/K	—	—	Text Approximate	main p.8, article p.3983 · Thermoelectric Properties · Figure 6
Zn-NH-MOF monolayer maximum Seebeck coefficient by GFN1-xTB	around 915 uV/K	—	—	Text Approximate	main p.8, article p.3983 · Thermoelectric Properties · Figure 6
Zn-NH-MOF monolayer maximum Seebeck coefficient by GFN2-xTB	around 1020 uV/K	—	—	Text Approximate	main p.8, article p.3983 · Thermoelectric Properties · Figure 6
Zn-NH-MOF monolayer maximum Seebeck coefficient by DFT-HSE06Marked as a best value within this paper	around 1300 uV/K	—	—	Text Approximate	main p.8, article p.3983 · Thermoelectric Properties · Figure 6

DFT-PBE, GFN1-xTB, GFN2-xTB, DFTB-3ob; BoltzTraP2 TE calculations

Density functional theory

Zn-NH-MOF serrated model · Model

Serrated structures from DFT and SCC-DFTB differ; adjusted band-gap tests also performed.

Temperature: 300
Atmosphere: not_applicable
Geometry: serrated periodic cell
Context: model_system
Measurement source: main p.11, article p.3986 · Thermoelectric Properties · Figure 8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source