Published March 31, 2025 | Version v1
Dataset Open

Dataset of charge transport calculations for graphynes using DFTBephy

Authors/Creators

  • 1. ROR icon Technische Universität Dresden

Contributors

  • 1. ROR icon Friedrich Schiller University Jena
  • 2. ROR icon Technische Universität Dresden

Description

This dataset is associated with the publication titled "Charge Carrier Mobilities in γ-Graphynes: A computational approach".

The ZIP file contains input files and results obtained using DFTBephy for graphyne and graphdiyne. It also contains input files and results for structural optimization and band structure calculations performed with VASP. Additionally, Jupyter notebooks used for analytical mobility calculations are provided. Each main directory features a detailed README.md file for guidance.

Files

dftbephy_results.zip

Files (423.3 MB)

Name Size
md5:6c53c16d0533a1e8b44baebc79e4e0da
423.3 MB Preview Download

Additional details

Software

Repository URL
https://github.com/CoMeT4MatSci/dftbephy
Programming language
Python