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

Abstract

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
Title of host publicationProceedings of the 2nd International Conference on Electronic Engineering and Renewable Energy Systems, ICEERE 2020
EditorsBekkay Hajji, Salah Eddine Naimi, Adel Mellit, Giuseppe Marco Tina, Abdelhamid Rabhi, Jerome Launay
PublisherSpringer
Pages275-282
Number of pages8
ISBN (Print)9789811562587
DOIs
Publication statusPublished - 2021
Event2nd International Conference on Electronic Engineering and Renewable Energy, ICEERE 2020 - Berkane, Morocco
Duration: Apr 13 2020Apr 15 2020

Publication series

NameLecture Notes in Electrical Engineering
Volume681
ISSN (Print)1876-1100
ISSN (Electronic)1876-1119

Conference

Conference2nd International Conference on Electronic Engineering and Renewable Energy, ICEERE 2020
Country/TerritoryMorocco
CityBerkane
Period4/13/204/15/20

Keywords

  • DFT
  • Optical materials
  • Perovskite

ASJC Scopus subject areas

  • Industrial and Manufacturing Engineering

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