Computational Modelling — Linker-Based Bandgap Tuning in Conductive MOF Solid Solutions

Measurement evidence

Computational Modelling

Linker-Based Bandgap Tuning in Conductive MOF Solid Solutions · Choi J.Y., Wang M., Check B. et al. · Small · 2023 · 2206988

1 measurement group · 10 results

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

DFT geometry optimisation and DFT+U band structure/PDOS

Density functional theory

DFT model Cu3(TATHB)2 · Model

VASP/PBE-D3 geometry optimisation, PAW, 520 eV, Gamma-centred 2x2x6; Quantum Espresso SSSP, 80 Ry, DFT+U with U = 4 on Cu, 4x4x8 charge-density k-mesh and 25x25x1 PDOS k-mesh.

Geometry: periodic model
Context: model systems corresponding to pristine MOF compositions
Measurement source: S3 · DFT calculation · Figure S10; Figure 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT optimised a=b Cu3(HAB)2	a = b = 13.7 A	—	—	Text Exact Reported	S3 · DFT calculation
DFT optimised a=b Cu3(HAB)(TATHB)	a = b = 13.95 A	—	—	Text Exact Reported	S3 · DFT calculation
DFT optimised a=b Cu3(TATHB)2	a = b = 14.11 A	—	—	Text Exact Reported	S3 · DFT calculation
DFT optimised c Cu3(HAB)2	c = 3.26 A	—	—	Text Exact Reported	S3 · DFT calculation
DFT optimised c Cu3(HAB)(TATHB)	c = 3.19 A	—	—	Text Exact Reported	S3 · DFT calculation
DFT optimised c Cu3(TATHB)2	c = 3.15 A	—	—	Text Exact Reported	S3 · DFT calculation
Calculated in-plane character Cu3(HAB)2	metallic	—	—	Text Qualitative	p003 · DFT Calculation · Figure 4d
Calculated in-plane bandgap Cu3(HAB)(TATHB)	0.35 eV	—	—	Text Exact Reported	p003 · DFT Calculation · Figure 4b-d
Calculated in-plane bandgap Cu3(TATHB)2	0.70 eV	—	—	Text Exact Reported	p003 · DFT Calculation · Figure 4b-d
Out-of-plane band crossing	Bands of all three samples cross the Fermi level in out-of-plane directions	—	—	Text Qualitative	p003 · DFT Calculation · Figure S10