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The lead-free double perovskite material (viz. Cs$_2$AgBiCl$_6$) has emergedas an efficient and environmentally friendly alternative to lead halideperovskites. To make Cs$_2$AgBiCl$_6$ optically active in the visible region ofsolar spectrum, band gap engineering approach has been undertaken. UsingCs$_2$AgBiCl$_6$ as a host, band gap and optical properties of Cs$_2$AgBiCl$_6$have been modulated by alloying with M(I), M(II), and M(III) cations atAg-/Bi-sites. Here, we have employed density functional theory (DFT) withsuitable exchange-correlation functionals in light of spin-orbit coupling (SOC)to determine the stability, band gap and optical properties of differentcompositions, that are obtained on Ag-Cl and Bi-Cl sublattices mixing. Onanalyzing the 64 combinations within Cs$_2$AgBiCl$_6$, we have identified 19promising configurations having band gap sensitive to solar cell applications.The most suitable configurations with Ge(II) and Sn(II) substitutions havespectroscopic limited maximum efficiency (SLME) of 32.08% and 30.91%,respectively, which are apt for solar cell absorber.

High-Throughput Screening for Band gap Engineering by Sublattice Mixing of Cs$_2$AgBiCl$_6$ from First-Principles