Computational Modelling — Selenium-Substitution Strategy for Enhanced Mobility, Tunable Bandgap, and Improved Electrochemical Energy Storage in Semiconducting Conjugated Coordination Polymers

Measurement evidence

Computational Modelling

Selenium-Substitution Strategy for Enhanced Mobility, Tunable Bandgap, and Improved Electrochemical Energy Storage in Semiconducting Conjugated Coordination Polymers · Wu S., Huang X., Fu S. et al. · Angewandte Chemie - International Edition · 2025 · e202419865

2 measurement groups · 5 results

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

DFT band structure calculation using VASP, PBE with optB88 vdW correction

Density functional theory

Ag4TSHQ powder · Powder

Plane wave cutoff 550 eV; 6x6x2 Monkhorst-Pack k-point mesh for Ag4TSHQ.

Geometry: periodic model
Context: model of pristine framework
Measurement source: 5 · DFT calculation

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT indirect band gap	0.49 eV	—	—	Text Exact Reported	4 · Electronic Structure Characterization · Figure 3b

DFT band structure calculations using VASP, PBE with optB88 vdW correction

Density functional theory

Ag4TXHQ-1:1 powder · Powder

Models with TTHQ:TSHQ ratios 1:1, 3:1, 7:1 and 11:1; k-point meshes 6x3x2, 1x6x2, 1x3x2 and 1x2x2.

Geometry: periodic mixed-ligand models
Context: mixed-ligand framework models
Measurement source: 5 · DFT calculation

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ag4TXHQ-11:1 DFT band gap	Eg = 0.6163 eV	—	—	Figure Axis Rounded Reported	14 · Supporting figures and tables · Figure S9
Ag4TXHQ-1:1 DFT band gap	Eg = 0.544 eV	—	—	Figure Axis Rounded Reported	14 · Supporting figures and tables · Figure S9
Ag4TXHQ-3:1 DFT band gap	Eg = 0.5933 eV	—	—	Figure Axis Rounded Reported	14 · Supporting figures and tables · Figure S9
Ag4TXHQ-7:1 DFT band gap	Eg = 0.6126 eV	—	—	Figure Axis Rounded Reported	14 · Supporting figures and tables · Figure S9