University of Oulu

Al Ghaithi, A., Aravindh, S., Hedhili, M., Ng, T., Ooi, B., Najar, A. (2020) Optical Properties and First-Principles Study of CH3NH3PbBr3 Perovskite Structures. ACS Omega 2020, 5, 21, 12313–12319.

Optical properties and first-principles study of CH₃NH₃PbBr₃ perovskite structures

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Author: Ghaithi, Asma O. Al1; Aravindh, S. Assa2; Hedhili, Mohamed N.3;
Organizations: 1Department of Physics, College of Science, United Arab Emirates University, Al Ain 15551, UAE
2Nano and Molecular Systems Research Unit, University of Oulu, P.O. Box 8000, FI-90014 Oulu, Finland
3King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 4.1 MB)
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Language: English
Published: American Chemical Society, 2020
Publish Date: 2020-05-27


Solution-processed organic–inorganic hybrid perovskites have attracted attention as light-harvesting materials for solar cells and photonic applications. The present study focuses on cubic single crystals and 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, crystallization occurs when the solution is supersaturated, followed by the formation of a small nucleus of CH₃NH₃PbBr₃ that self-assembles into bigger hollow cubes. A three-dimensional (3D) fluorescence microscopy investigation of hollow cubes confirmed the formation of hollow plates on the bottom; then, the growth starts from the perimeter and propagates 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 scanning electronic microscopy (SEM) observations. Two-dimensional (2D)–3D fluorescence microscopy and photoluminescence (PL) measurements confirm a peak emission at 535 nm. To get more insights into the structural and optical properties, density functional theory (DFT) simulations were conducted. The electronic and optical properties calculated by DFT are in agreement with the obtained experimental values. 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 (XPS VB) measurements.

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Series: ACS omega
ISSN: 2470-1343
ISSN-E: 2470-1343
ISSN-L: 2470-1343
Volume: 5
Issue: 21
Pages: 12313 - 12319
DOI: 10.1021/acsomega.0c01044
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
Funding: This work was supported by UAE University, under NSS Center Project No. 21R032 and UPAR Project No. 31S306. S.A.A. gratefully acknowledges CSC-IT, Finland, for computational resources and Academy of Finland (# 311934).
Copyright information: © 2020 American Chemical Society. This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.