First principles assessment of the performance of pseudopotentials on cubic phase MAPbI3 perovskite using PBE functional

Abstract

Abstract Perovskites have shown to be an excellent material for photovoltaics applications, due to its opto-electronic properties and low cost of fabrication. This paper is focused on assessing the performance of different pseudopotentialsinpredicting some opto-electronic properties of methyl ammonium lead iodide (MAPbI3) cubic phase perovskite in comparison with experimental results using ab initio density functional theory (DFT) as implemented in Quantum-espresso software. The pseudopotentials used were; Projector Augmented Wave (PAW) and Ultra-soft (US). From the study, it was observed that Perdew Burke Enzerhof (PBE) functional with Ultra-softpseudo potential gave a lattice constant of 6.20 A 0 while the mixed pseudopotentials gave a band gap value of 1.64 eV, which were in closer agreement with experimental results of 6.27 A 0 and 1.60 eV respectively. These simulated results suggested that PBE-US pseudopotentials give a better lattice constant estimate, while the mixed pseudopotentials give a better estimate of the band gap of cubic phase MAPbI3 perovskite.