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The present work investigates the performance parameters of low-cost &nontoxic Mg$_{2}$Si and Ca$_{2}$Si compounds for photovoltaic (PV) applicationsby using density functional theory (DFT) and spectroscopic limited maximumefficiency (SLME) calculations. For this purpose, a detailed analysis ofelectronic and optical properties has been performed by using PBE, PBEsol andmBJ exchange-correlation functionals. The band-gap for Mg$_{2}$Si (Ca$_{2}$Si)is found to be in the range of 0.25-0.6 (0.57-0.96) eV with an indirect (adirect) in nature. Moreover, the density of state effective mass at top of thevalence and bottom of the conduction band is obtained to be in the range of0.14-0.17 (1.17-1.25)m$_{e}$ and 0.27-0.29 (0.3-0.41)m$_{e}$, respectively. Thereal and imaginary parts of the dielectric function show a sharp maximum ofmagnitude $\sim$40 (15.6) at $\sim$2.6 (0.7) eV and $\sim$47 (14) at $\sim$2.7(2.6) eV, respectively. Further, the highest absorption coefficient in thesolar spectrum active region is found to be $\sim$1.45 (0.8) $\times$$10^{6}$$cm^{-1}$. The SLME with respect to the depletion width (W$_{0}$) of an idealsingle-junctional solar cell is estimated. The highest SLME at 300 K isobtained to be $\sim$3.89 (31.21)%. The required concentrations of acceptor anddonor atoms to achieve this SLME are $\sim$10$^{18}$ $cm^{-3}$ and $\sim$0.45(0.12) $\times 10^{16}$ $cm^{-3}$, respectively, which corresponds to a W$_{0}$of $\sim$0.42 (0.84) $\mu m$. The present study suggests that Ca$_{2}$Si(Mg$_{2}$Si) is a potential candidate for single-junction (bottom cell inmulti-junction) thin-film solar devices.

Assessing the performance of Mg$_{2}$Si and Ca$_{2}$Si from DFT and SLME calculations for solar cell applications