Optical Properties and First-Principles Study of CH3NH3PbBr3 Perovskite Structures
AuthorsAl Ghaithi, Asma O.
Aravindh, S. Assa
Hedhili, Mohamed N.
Ng, Tien Khee
Ooi, Boon S.
KAUST DepartmentComputer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division
Electrical Engineering Program
Online Publication Date2020-05-19
Print Publication Date2020-06-02
Permanent link to this recordhttp://hdl.handle.net/10754/662939
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AbstractSolution-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.
CitationAl Ghaithi, A. O., Aravindh, S. A., Hedhili, M. N., Ng, T. K., Ooi, B. S., & Najar, A. (2020). Optical Properties and First-Principles Study of CH3NH3PbBr3 Perovskite Structures. ACS Omega. doi:10.1021/acsomega.0c01044
SponsorsThis 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).
PublisherAmerican Chemical Society (ACS)