Bandgap tuning through the substitution of alkali metal cations in A 2 AlCuF 6 (A = K, Rb, and Cs) for optoelectronic and renewable energy applications

Key Points

• The study aims to explore how substituting alkali metal cations affects the properties of A2AlCuF6 compounds.
• Used density functional theory to calculate the electronic and structural properties.
• Applied mBJ to solve the exchange-correlation potential during calculations.
• Identified variations in electronic and optical properties with different alkali metal cations.
• Found significant impacts on thermoelectrical properties relevant to renewable energy applications.