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Atomistic Simulations of MAPbI Pm-3m Using First-Principles Calculations

Adegboyega, Oluwasogo A. and Oyewande, Oluwole E. and Micheal, Emeka and Usikalu, M.R. (2021) Atomistic Simulations of MAPbI Pm-3m Using First-Principles Calculations. In: 4th International Conference on Science and Sustainable Development, 2021, Online.

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The unprecedented fast increase in power conversion efficiency seen in photovoltaic devices based onhybrid halide perovskites have drawn significant research interests. Recent researches in this area have focused on finding different perovskites with better properties, especially stability.Atomistic simulations based on density functional theory were performed in order to investigate the electronic properties of MAPbIPm-3m using Projected Augmented Wave (PAW) pseudopotential withmodified Perdew-Burke-Ernzerhof (PBE) for solidsfunctional withingeneralized gradient approximation (GGA) as implemented in QUANTUM ESPRESSO simulation software. The results obtained gave 6.1248Åas the lattice parameter and 1.1019eVas the bandgapinMAPbIpm-3m perovskite, which shows the perovskite has a direct bandgap.

Item Type: Conference or Workshop Item (Paper)
Uncontrolled Keywords: MAPbI; Functional; Perovskite; Pseudopotential.
Subjects: Q Science > QC Physics
Divisions: Faculty of Engineering, Science and Mathematics > School of Physics
Depositing User: Mrs Patricia Nwokealisi
Date Deposited: 16 May 2022 15:28
Last Modified: 16 May 2022 15:28

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