Here, we investigate the structural, electronic, optical, and excitonic properties of 2D MXene monolayers using a combination of first principles and semi-empirical methods.
In this workflow, the SimStack framework generates 22 configurations to analyze its physical properties. The Mult-It, UnpackMol, DFT-VASP, and DB-Generator. A table containing total energies, input and autput parameters.
*Colab notebook for data visualization. This notebook calculates the thermodynamic propertie attributes from the ab initio calculations executed from the MXenes Workflow. Below, we'd like to describe the functions the actual version covers.
In this folder is located the converged POSCAR and INCAR input files for all the geometries and MXene structures studied in this project.