cMOF Evidence Base
Computational Modelling — Ultrathin Self-Assembly Two-Dimensional Metal-Organic Framework Films as Hole Transport Layers in Ideal-Bandgap Perovskite Solar Cells

Measurement evidence

Computational Modelling

Ultrathin Self-Assembly Two-Dimensional Metal-Organic Framework Films as Hole Transport Layers in Ideal-Bandgap Perovskite Solar Cells · Cao J., Liu C.-K., Piradi V. et al. · ACS Energy Letters · 2022 · 3362-3369

1 measurement group · 1 results

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

DFT DOS using Quantum ESPRESSO, PBE, PAW, 450 eV cutoff

Density functional theory

Cu3(HHTT)2-passivated perovskite antisite-defect supercells · Model

Perfect and SnI/PbI antisite-defective perovskite supercells modelled with and without Cu3(HHTT)2 passivation; electronic convergence criterion 1e-6 eV.

Geometry
MAPb0.5Sn0.5I3 PbI2/SnI2 surface model
Context
computational interface model
Measurement source
p004-p005 / SI p.4-p.5 · DFT Simulation · Figure 5; Figure S17
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT defect-state movement after Cu3(HHTT)2 passivationmidgap trap states induced by antisite defects move to valence band edge after Cu3(HHTT)2 coating——Text
Qualitative		p005 / article p.3366 · Main text · Figure 5e-f