Abstract
The maximum solar conversion efficiency is known to be achieved at a bandgap of 1.34 eV. Such an indicator has been used in the present investigation to predict the optical properties of LaFe1-xVxO3 using appropriate Hubbard U term corrector, along with a combination of Vegard's law and density functional theory. Incorporation of Vanadium in the parent LaFeO3 structure increases the lattice parameter, along with the unit-cell volume, alters the energy band structure, and significantly decreases the band gap energy. Regarding, the absorptive capability, especially in the 1-eV to 2-eV range, a significant improvement is obtained for LaFe0.25V0.75O3 where the maximum solar conversion efficiency can be reached due to its 1.35 eV band gap energy value. The complex refractive index "n(ω)" is also improved for x-values superior to 0.25, along with a very low rate of transmittance as compared to LaFeO3, implying an improved solar irradiation absorption for electron–hole pair creation, a fundamental characteristic in photovoltaic applications.
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