Computational Modelling — 2D Metal–Organic Framework Cu3(HHTT)2 Films for Broadband Photodetectors from Ultraviolet to Mid-Infrared

Measurement evidence

Computational Modelling

2D Metal–Organic Framework Cu3(HHTT)2 Films for Broadband Photodetectors from Ultraviolet to Mid-Infrared · Liu C.-K., Piradi V., Song J. et al. · Advanced Materials · 2022 · 2204140

1 measurement group · 1 results

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

DFT using Quantum Espresso 6.5 with PBE, PAW, 500 eV cutoff, 4 x 4 x 4 k-grid

Density functional theory

Cu3(HHTT)2 computational unit cell · Model

Uniaxial strain applied along a-axis; cells fully relaxed; Young's modulus extracted from strain-energy curvature.

Geometry: Computational unit cell
Context: pristine Cu3(HHTT)2 model
Measurement source: p004-p005, p019 · Computational Methods · Figure S17; Table S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated Young's modulusMarked as a best value within this paper	34.6 GPa	—	—	SI Table Exact Reported	p007 · Tables · Table S4