First principles assessment of the performance of pseudopotentials on cubic phase MAPbI 3 perovskite using PBE functional

• Published in: IOP conference series. Earth and environmental science Vol. 655; no. 1; p. 12060
• Main Authors: Micheal, Emeka, Oyewande, O.E., Adegboyega Oluwasogo, A., Akinyemi, M.L.
• Format: Journal Article
• Language: English
• Published: 01.02.2021
• ISSN: 1755-1307; 1755-1315
• DOI: 10.1088/1755-1315/655/1/012060

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 (MAPbI 3 ) 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 MAPbI 3 perovskite.