First-Principles Design and Device Simulation of K3BA (B = O, S; A = Cl, Br, I) Anti-Perovskites toward High-Performance Solar Cells

Procedure for using data and code for K3BA (B = O or S and X = Cl, Br, or I) inorganic anti-perovskite: 1. Quantum Espresso and Bolztrap2 software on a Linux operating system was used for these computations. 2. Pseudopotential files for K, O, S, Cl, Br, and I elements were developed and prepared for the simulations. 3. The self-consistent field (SCF) and non-self-consistent field (NSCF) calculation was done using the pw.x command tool. 4. The electronic band structure was estimated using the bands.x command, and the band diagram was plotted employing Origin Pro. 5. The Density of States (DOS) and Projected Density of States (PDOS) were computed using the dos.x and projwfc.x command tools. 6. The real and imaginary components of the dielectric function were calculated using the epsilon.x command tool. 7. The dynamic and thermodynamic properties was done using the pw.x, ph.x, q2r.x, and matdyn.x command tool. 8. The thermoelectric properties was done using the scf, nscf, and btp2 command tool. Procedure for using data and code for K3BA (B = O or S and X = Cl, Br, or I) inorganic antiperovskite solar cell: 1. SCAPS-1D simulation software on a windows operating system was used for these computations. 2. FTO, SnS2, CuO2, Al, and Au optical and electronic parameter given from previous research. 3. The absorber layer thickness, defect density, acceptor density, temperature, and back contact metal effect have been optimized.