Chemo-mechanical coupling stabilizes mixed ${\mathrm{Ag}}_x{\mathrm{Cu}}_{1-x}{\mathrm{GaSe}}_2$ solar-cell absorbers: Insights from Monte-Carlo simulations assisted by ab initio informed machine-learning potentials

Vasilios Karanikolas, Delwin Perera, Linus Erhard +2

Alloying Ag into Cu(In,Ga)Se${}_2$ has enabled record solar-cell efficiencies ($\sim 23.6\%$), yet their long-term stability remains in question because initio calculations predict a…