Bridging first-principles calculations and device simulations of A<sub>3</sub>GaI<sub>6</sub> (A = K, Rb, Cs) double perovskites for next-generation solar cells: DFT, AIMD, and SCAPS-1D.

RSC Adv · 2026 · PMC12970297 · PMID 41809073

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a decreasing trendno p-value reported

36 The bulk modulus ( B H ), shear modulus ( G H ), and Young's modulus ( Y H ) follow a decreasing trend from K → Cs → Rb, with K 3 GaI 6 showing the highest values ( B H = 7.91 GPa, G H = 6.13 GPa, Y H = 14.62 GPa), indicating that it is the stiffest and most incompressible of the three, while Rb 3 GaI 6 is the softest.

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Bridging first-principles calculations and device simulations of A&lt;sub&gt;3&lt;/sub&gt;GaI&lt;sub&gt;6&lt;/sub&gt; (A = K, Rb, Cs) double perovskites for next-generation solar cells: DFT, AIMD, and SCAPS-1D.

The sentences

Bridging first-principles calculations and device simulations of A<sub>3</sub>GaI<sub>6</sub> (A = K, Rb, Cs) double perovskites for next-generation solar cells: DFT, AIMD, and SCAPS-1D.