Phase Stability and Electronic Properties of Hybrid Organic-Inorganic Perovskite Solid Solution (CH(NH₂)₂) _x (CH₃NH₃)_1-x Pb(Br _y I_1-y )₃ as a Function of Composition.

ABSTRACT: Compositional mixing provides the means to maintain the structural stability of a hybrid organic-inorganic perovskite for efficient and robust photovoltaic applications. Here we present a theoretical, first-principles study of the electronic and energetic properties of the solid solution (CH(NH₂)₂) _x (CH₃NH₃)_1-x PbBr _y I_1-y , the mixing of two organic molecules with various orientations, formamidinium and methylammonium, and two halides, bromide and iodide. Our results show the variation in the band gap as a function of composition (x and y) provides several candidates that exceed the 27.5% Schockley-Queisser efficiency. The variation in the composition of hybri

SUBMITTER: Chan TH 

PROVIDER: S-EPMC9393887 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature