Published October 9, 2023
| Version v1
Dataset
Open
Defected phosphorene dataset
- 1. University of Vienna
Description
The dataset contains pristine monolayer phosphorene as well as structures with monovacancies and divacancies. The data was obtained using Density Functional Theory (VASP). The Perdew-Burke-Ernzerhof PBE functional was employed with an energy cutoff of 600 eV. The Brillouin zone was sampled by using a 3 × 3 × 1 Gamma-centered mesh. The input.data file is suitable for packages such as n2p2 and Runner.
Files
defected_phoshorene.zip
Files
(32.9 MB)
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md5:3c62e1490c75b3e6c58468a61c997392
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Additional details
Funding
- Doctoral College Advanced Functional Materials-Hierarchical Design of Hybrid Systems DOC 85
- FWF Austrian Science Fund