ZnPc/FxZnPc Heterostructure DFT and UPS Data for Organic Photovoltaics

Density functional theory (DFT) and ultraviolet photoemission spectroscopy (UPS) data for model organic semiconductor interfaces. The dataset, created by Stephanie Amos and shared on figshare, investigates zinc phthalocyanine (ZnPc) and its fluorinated derivatives (F8ZnPc and F16ZnPc). It was last updated on April 28, 2026.

Use Cases

• Modeling charge separation efficiency in organic heterostructures based on DFT-calculated band bending.
• Validating computational predictions of band offsets using experimental UPS data mentioned in the description.
• Designing new organic photovoltaic materials based on insights into wave function localization from staggered vs. stacked molecular arrangements.

Strengths

• Dataset combines computational (DFT) and experimental (UPS) validation for model interfaces.
• Focuses on specific, well-defined organic semiconductor molecules: ZnPc, F8ZnPc, and F16ZnPc.
• Released under a CC-BY-NC-4.0 license, allowing for non-commercial reuse with attribution.

Limitations

• Dataset size is only 62.0 KB, indicating a very limited scope.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

figshare

Collection Method

Data generated via density functional theory (DFT) calculations and ultraviolet photoemission spectroscopy (UPS) experiments.

Freshness

Last updated 2026-04-28 07:31:22; freshness should be verified.