Electronic and optical properties of vacancy ordered double perovskites A₂BX₆ (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study.

ABSTRACT: The highly successful PBE functional and the modified Becke-Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A₂BX₆ (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb₂PdBr₆ and Cs₂PtI₆, exhibit band gaps within the optimal range of 0.9-1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficie

SUBMITTER: Faizan M 

PROVIDER: S-EPMC7997874 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature