First-principles calculations of atomic diffusions in Cu(In,Ga)Se₂

Abstract

Migration energies of Cu, In, and Ga atoms in Cu-poor Cu(In,Ga)Se₂ (CIGS) were calculated by first-principles calculations. In any Ga/(Ga+In) ratios, the migration energies of Cu in CIGS were smaller than those of the other atoms, In and Ga. The inter-atomic distances between the migrating Cu atom and the neighboring Se atoms along the migration pathway were studied in detail.