Abstract
The renewable energy sources are explored vastly in the world to fulfil the demands of energy. In the present article the optical, electronic, and thermoelectric properties of vacancy ordered double perovskites In2Pd(Br/I)6 are explored comprehensively. The tolerance factor is computed by atomic radii to confirm structural stability and formation energy is computed for thermodynamic stability. The computed band gaps 1.2 eV and 0.9 eV for In2PdBr6 and In2PdI6, respectively. The absorption coefficient, and dielectric constant confirm the absorption in visible region for In2PdBr6, and infrared to visible edge for In2PdI6. The less reflection and optical loss of light in visible range raises their importance for solar cells. Furthermore, transport characteristics are addressed by the BoltzTraP code. The ultralow lattice thermal conductivity, and substantial standards of figure of merit also get them appropriate for thermoelectric devices.
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