Predicting the photovoltaic and optoelectronic potentials of eco-friendly kesterites Ag 2 PdMX 4 (M = Sn, Ge; X = S, Se) through first-principles calculations

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18 Oct 2026 0 comments

Silver-based kesterite chalcogenides have emerged as attractive substitutes for conventional Cu-based solar absorbers because of their reduced cation disorder, improved electronic properties, and photovoltaic potential. The kesterite compounds Ag(2)Pd(Sn,Ge)X(4) (X = S, Se) were investigated via density functional theory (DFT) calculations and were found to be stable. The structural properties were computed using the GGA-PBEsol functional, while the electronic properties were predicted using the...