Optical properties and first principles study of CH3NH3PbBr3 perovskite structures for solar cell application

Asma O. Al Ghaithi, S. Assa Aravindh, Mohamed N. Hedhili, Tien Khee Ng, Boon S. Ooi, Adel Najar

Research output: Chapter in Book/Report/Conference proceedingConference contribution


Solution-processed organic–inorganic hybrid perovskites have attracted attention as light-harvesting materials for solar cells and photonic applications. The present study focusses on cubic single crystal; microstructures of CH3NH3PbBr3 perovskite fabricated by a one-step solution based self-assembly method. It is seen that, in addition to the nucleation from the precursor solution, the crystallization occurs when the solution was supersaturated, followed by formation of small nucleus of CH3NH3PbBr3 that will self-assembled into bigger hollow cubes. A 3D fluorescence microscope investigation of hollow cubes confirmed the formation of hollow plates on the bottom, then the growth starts from the perimeter and propagate to the center of the cube. Furthermore, the growth in the (001) direction follows a layer-by-layer growth model to form a complete cube, confirmed by SEM observations. To get more insights into the structural and optical properties, density functional theory (DFT) simulations were conducted. The density of state (DOS) calculations revealed that the valence band maximum (VBM) consists of states contributed by Br and Pb, which agrees with the X-ray photoelectron spectroscopy valence band (XPSVB) measurements.
Original languageEnglish (US)
Title of host publicationLecture Notes in Electrical Engineering
PublisherSpringer Singapore
Number of pages8
ISBN (Print)9789811562587
StatePublished - Aug 14 2020

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: This work was supported by UAE University, under NSS Center Project No. 21R032 and UPAR-project No 31S306. S. Assa Aravindh gratefully acknowledge CSC-IT, Finland for computational resources and Academy of Finland (# 311934).


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