Multiscale Computational Roughness Analysis of InGaAs Growth Process for Solar Cell Applications

In this work, we analyzed the interactions between indium gallium arsenide (In-Ga-As) atoms via Molecular Dynamics (MD) for the growth of thin films through evaporation methods with applications in tandem solar cells. In addition, film roughness and its influence on device performance were determined using the Silvaco ATLAS software. To optimize the growth conditions, we used the MD method with the open-access code LAMMPS to reproduce the thermodynamic phenomena that occur during deposition. We built different models in agreement with the information found in repositories for the interatomic Tersoff potentials of As, Ga, and In. Subsequently, we obtained the film roughness at different stages of the process and performed an electrical stimulation of the tandem solar cell. As part of the results, we obtained long deposition interactions at different temperatures and density flux. In the electrical simulation using Silvaco Atlas, the rms (root-mean-square roughness) values of film growth for models 1 and 2 revealing that Model 2 achieved an efficiency of 19.84%, higher than the 16.79% efficiency of Model 1.