Designing new antiperovskites derivatives Ra3BiA′3 (A′ = F, Cl, Br, I) for photovoltaic application: A DFT study

초록

We suggest an atomic position splitting method and produce antiperovskite derivative materials, Ra3BiA ' 3 (A ' = F, Cl, Br, I), by shifting the A-site anion from the corner sites to the edge center sites in the cubic antiperovskite structure X3BA. Here we present cutting edge DFT calculations have been used to analyze structural variations, mechanical, electronic, optical, photocatalaytic, and photovoltaic properties using the full potential linear augmented plane wave plus local orbital method (FP-LAPW+lo) with GGA-PBEsol functional as implemented in Wien2k code. Structural optimizations show lattice constants were increased from 6.55 angstrom to 7.15 angstrom in accordance with ionic radii of halogens for Ra3BiA ' 3 (A ' = F, Cl, Br, I). The stability of these compounds was tested and found stable with formation energy (Delta H), tolerance factor, and elastic modulii. Modified Becke-Johnson (TB-mBJ) function was utilized to evaluate electronic and optical properties. The electronic band dispersions reveal a direct bandgap nature (bandgap ranges between 1.09 eV and 1.80 eV) of Ra3BiA ' 3 (A ' = F, Cl, Br, I). Frequency dependence of dielectric functions and absorption coefficient were investigated. Examining the photo-catalytic properties, all the materials showed good responses for the oxidation but Ra3BiF ' 3 showing the oxidation (O2) as well as for reduction (H2) through water splitting for pH 0-7. Ra3BiA ' 3 (A ' = F, Cl, Br, I) exhibit SLME efficiencies greater than 25.6% for 0.5 mu m thick layer. Among all compounds, Ra3BiI3 is a superior photovoltaic material and a potential compound for solar cell applications with SLME efficiencies of 31.2% for 0.5 mu m thick layer. Based on electronic structure analysis, high optical absorption in visible range and an ideal bandgap are essential for reaching this high solar cell efficiency. These materials show great potential for optoelectronic and solar cell applications.

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