Molecular Dynamics Simulation of Cu-Se Interactions for CIGS Solar Cells Growth Process

In this work, we analyzed the interactions between copper and selenium (Cu-Se) atoms in the second stage of a co-evaporation growth process of copper indium gallium diselenide (CIGS) material, through computational simulation. To achieve this conditions, we used Molecular Dynamics method (MD) via the open access code LAMMPS, reproducing the thermodynamic phenomena occurring in the deposition process. We built different models in concordance to the information found in repositories for the interatomic Morse potential between Cu and Se. As a part of results, we obtained 24 samples of interactions, with different temperatures and cutoff radius. We found that the improvement of the Cu-Se interactions occurred at values of 2.5 cutoff radius and 550 K temperature, since it was observed a more stable interaction at the interface.