Exploring the electronic structure and optical properties of the quaternary selenide compound, Ba₄Ga₄SnSe₁₂: For photovoltaic applications

Due to huge demand on discovering new materials for energy, we used first-principle calculations to explore the electronic structure and optical properties of a recent quaternary selenide, namely Ba₄Ga₄SnSe₁₂. The electronic structure and the optical properties of Ba₄Ga₄SnSe₁₂ were calculated through a reliable approach of Engle Vosko-GGA (EV-GGA). We found that Ba₄Ga₄SnSe₁₂ has a direct band gap of 2.14 eV positioned at Γ. Acquiring the fundamental characteristics of Ba₄Ga₄SnSe_12, we studied the linear optical properties like dielectric function in the energy range of 0–14 eV. From the dielectric function we noticed a weak directional anisotropy for the two components. The absorption spectrum indicates the possibility of greater multiple direct and indirect inter-band transitions in the visible regions and shows similar behavior with experimental spectrum. Ba₄Ga₄SnSe₁₂ can be used as shielding material from UV radiations. Present study predicts that the Ba₄Ga₄SnSe₁₂ is promising for photovoltaic applications due to their high absorption of solar radiations and photoconductivity in the visible range. - Graphical abstract: Interesting quaternary selenide compound, Ba₄Ga₄SnSe₁₂, for photovoltaic applications. - Highlights: • Ba₄Ga₄SnSe₁₂ is a quaternary selenide designed for PV and thermoelectric. • Ba₄Ga₄SnSe₁₂ has a direct band gap of 2.14 eV. • Ba₄Ga₄SnSe_12, has a maximum reflectivity in the visible and UV regions