DFT-Driven Design and Strain-Engineered Analysis of X3BA (X = K; B = O, S; A = Cl, Br, I) Anti-Perovskites for Solar Cells with Over 40% Efficiency and Nuclear Energy Applications

Procedure for using data and code for X3BA (X = K; B = O, S; A = Cl, Br, 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 X3BA (X = K; B = O, S; A = Cl, Br, 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 was optimized. Procedure for using data and code for nuclear energy simulation of K, O, Al, S, Cl, Br, and I atom 1. Talys nuclear simulation software on a Linux operating system was used for these computations. 2. The atomic mass data was taken from periodic table of wikipedia. 3. The fission energy, product, and particle was calculated with in different incident neutron energy.