2D Heterostructure Supercell Generator

This repository contains Python scripts to generate 2D heterostructure supercells of graphene on SiC. The scripts allow user-defined supercell dimensions, SiC sheet height, and interlayer distance. Outputs atomic positions in a text file for further analysis and simulation.

Usage

1. Clone the repository:

   git clone https://github.com/yourusername/heterostructure-supercell-generator.git
   cd heterostructure-supercell-generator

2. Run the script:

   python Graphene_SiC_2D.py

3. Provide input when prompted:

   • Size of the supercell in the x direction (nx)
   • Size of the supercell in the y direction (ny)
   • Height for the SiC sheet (sic_height)
   • Distance between the SiC and graphene layers (layer_distance)

4. Output: The atomic positions will be saved in heterostructure_supercell.txt.

Requirements

• Python 3.x
• NumPy

Example

Enter the size of the supercell in the x direction: 3
Enter the size of the supercell in the y direction: 3
Enter the height for the SiC sheet: 5.0
Enter the distance between the SiC and graphene layers: 3.4

This will generate and save the heterostructure supercell in heterostructure_supercell.txt.