Open AccessFirst principles assessment of the performance of pseudopotentials on cubic phase MAPbI3 perovskite using PBE functional
Author(s) -
Emeka Micheal,
Oluwole E. Oyewande,
A. Adegboyega Oluwasogo,
M. L. Akinyemi
Publication year - 2021
Publication title -
iop conference series. earth and environmental science
Language(s) - English
Resource type - Journals
eISSN - 1755-1307
pISSN - 1755-1315
DOI - 10.1088/1755-1315/655/1/012060
Subject(s) - density functional theory , lattice constant , perovskite (structure) , band gap , ab initio , materials science , electronic band , electronic band structure , computational chemistry , chemistry , condensed matter physics , crystallography , optoelectronics , physics , quantum mechanics , diffraction , organic chemistry
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.