Data and code for "First Principles Assessment of ZnTe and CdSe as Prospective Tunnel Barriers at the InAs/Al Interface"

This is the complete release of data and code for publication "First Principles Assessment of ZnTe and CdSe as Prospective Tunnel Barriers at the InAs/Al Interface", 10.26434/chemrxiv-2024-w17ws-v2

Contains VASP inputs (POSCAR, KPOINTS, INCAR) and partial data (large VASP output data files not included), post processed numpy files for plotting, python and jupyter scripts for processing and plotting, and workflows. Jupyter scripts that lead to figures in publication are labeled with figure number. Requires python packages of "https://github.com/caizefeng/vaspvis.git" and "https://github.com/DerekDardzinski/OgreInterface" to plot and make structures respectively.

Zip files each contain the different sections for the data, with bulk calculations, single material slab calculations, SM-SM bilayers, SM-Al bilayers, ZnTe and CdSe trilayers, interface matching and optimization, and OGRE structure provided.