Monte Cario Modeling of Phase Separation in CuIn_xGa_(1-x)Se_2

摘要

Energetically favorable configurations of defect structures in CIGS are studied with a Metropolis-Hastings lattice Monte Carlo (MC) method. Empirical models or the binding energy of arbitrary CIGS configurations are tested and fit to ab-initio data. The MC simulations yield energetically favorable crystal structures for the optimized binding energy model. These structures reveal temperature-dependent phases of indium-gallium segregation and copper-vacancy segregation. These results are then used in kinetic lattice Monte Carlo (KLMC) simulations to study cation diffusion.