CsPbI3 and CsPbBr3 Defect Calculations for Grain Boundary Recombination

VASP input and output files for defect calculations in CsPbBr3 and CsPbI3 perovskite materials. The 2.8 GB dataset includes calculations for bulk structures and two types of grain boundaries, performed using GGA-PBE and HSE functionals. Lotte Theodora Janette Kortstee created this dataset, last updated on 2026-05-12.

Use Cases

• Modeling non-radiative recombination rates based on intrinsic defect data in grain boundaries.
• Benchmarking density functional theory calculations using the provided VASP input and output files.
• Analyzing the effect of different grain boundary structures (∑3(111) and ∑3(112)) on material properties.
• Training machine learning models for defect formation energies using the HSE-level electronic structure results.

Strengths

• Dataset size is 2.8 GB, indicating substantial computational output.
• Includes calculations for two distinct perovskite materials (CsPbBr3 and CsPbI3) and multiple structural contexts.
• Provides both GGA-PBE relaxation and HSE electronic structure calculation steps, as described.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

figshare

Collection Method

Computational simulations performed using the VASP software package.

Freshness

Last updated 2026-05-12 07:51:12; freshness should be verified.