ELS

Tool for lattice matching of crystalline materials.

Contents

• els.py : contains the routines for mathcing bands, lattices and atomic sites.
• surface_points.py : the information on the surface atomic coordinates for a selcted number of materials.
• examples : directory with examples of the use of the scripts
  • CdTe: example looking for hole transport layers for CdTe

Requirements

The main language is Python 2.7 with Numpy, Scipy and Matplotlib. The Atomic Simulation Environment (ASE) is required for some components, as is spglib.

Usage

The functions are all run through python scripts. Running pyhton script.py -h will produce information on running each script.

A full tutorial on the method and online interactive notebooks can be found on the WMD github.

License and attribution

ELS Python code and original data tables are licensed under the GNU General Public License (GPL) v3.

References

Keith T Butler, Yu Kumagai, Fumiyasu Oba, Aron Walsh, Screening procedure for structurally and electronically matched contact layers for high-performance solar cells: hybrid perovskites, J. Mater. Chem. C 2016

A. Zur, T.C. McGill "Lattice match: An application to heteroepitaxy" J. Appl. Phys. 1984