COMPUTATIONAL EXPLORATION OF THE DIVERSE FUNCTIONAL PROPERTIES OF DOUBLE ANTIPEROVSKITE MATERIALS Na 6 AgBiX 2 (X = Cl, Br, I)

Key Points

• The aim is to explore the optoelectronic and photovoltaic properties of Na6AgBiX2 compounds.
• Utilized density functional theory (DFT) for calculations.
• Applied semi-classical Boltzmann transport theory for analysis.
• Examined different compositions with X = Cl, Br, and I.
• Identified significant optoelectronic characteristics across compositions.
• Found varying photovoltaic efficiencies depending on halide substitution.