Influence of Different Rotations of Organic Formamidinium Molecule on Electronic and Optical Properties of FAPbBr<sub>3</sub> Perovskite

Hybrid organic–inorganic halide perovskites (HOIPs) have recently represented a material breakthrough for optoelectronic applications. Obviously, studying the interactions between the central organic cation and the Pb-X inorganic octahedral could provide a better understanding of HOIPs. In this work...

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Autores principales:	Abdullah A. Al-Kahtani, Sobia Tabassum, Indah Raya, Ibrahim Hammoud Khlewee, Supat Chupradit, Afshin Davarpanah, Marischa Elveny, Shafaqat Ali
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	hybrid perovskites formamidinium distortion index inorganic octahedral bond angle variance solar cell Engineering (General). Civil engineering (General) TA1-2040
Acceso en línea:	https://doaj.org/article/68980e1df9894f55ac187941dae69f48
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spelling	oai:doaj.org-article:68980e1df9894f55ac187941dae69f482021-11-25T17:16:14ZInfluence of Different Rotations of Organic Formamidinium Molecule on Electronic and Optical Properties of FAPbBr<sub>3</sub> Perovskite10.3390/coatings111113412079-6412https://doaj.org/article/68980e1df9894f55ac187941dae69f482021-11-01T00:00:00Zhttps://www.mdpi.com/2079-6412/11/11/1341https://doaj.org/toc/2079-6412Hybrid organic–inorganic halide perovskites (HOIPs) have recently represented a material breakthrough for optoelectronic applications. Obviously, studying the interactions between the central organic cation and the Pb-X inorganic octahedral could provide a better understanding of HOIPs. In this work, we used a first-principles theoretical study to investigate the effect of different orientations of central formamidinium cation (FA<sup>+</sup>) on the electronic and optical properties of FAPbBr<sub>3</sub> hybrid perovskite. In order to do this, the band structure (with and without spin–orbit coupling (SOC)), density of states (DOS), partial density of states (PDOS), electron density, distortion index, bond angle variance, dielectric function, and absorption spectra were computed. The findings revealed that a change in the orientation of FA<sup>+</sup> caused some disorders in the distribution of interactions, resulting in the formation of some specific energy levels in the structure. The interactions between the inorganic and organic parts in different directions create a distortion index in the bonds of the inorganic octahedral, thus leading to a change in the volume of PbBr<sub>6</sub>. This is the main reason for the variations observed in the electronic and optical properties of FAPbBr<sub>3</sub>. The obtained results can be helpful in solar-cell applications.Abdullah A. Al-KahtaniSobia TabassumIndah RayaIbrahim Hammoud KhleweeSupat ChupraditAfshin DavarpanahMarischa ElvenyShafaqat AliMDPI AGarticlehybrid perovskitesformamidiniumdistortion indexinorganic octahedralbond angle variancesolar cellEngineering (General). Civil engineering (General)TA1-2040ENCoatings, Vol 11, Iss 1341, p 1341 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	hybrid perovskites formamidinium distortion index inorganic octahedral bond angle variance solar cell Engineering (General). Civil engineering (General) TA1-2040
spellingShingle	hybrid perovskites formamidinium distortion index inorganic octahedral bond angle variance solar cell Engineering (General). Civil engineering (General) TA1-2040 Abdullah A. Al-Kahtani Sobia Tabassum Indah Raya Ibrahim Hammoud Khlewee Supat Chupradit Afshin Davarpanah Marischa Elveny Shafaqat Ali Influence of Different Rotations of Organic Formamidinium Molecule on Electronic and Optical Properties of FAPbBr<sub>3</sub> Perovskite
description	Hybrid organic–inorganic halide perovskites (HOIPs) have recently represented a material breakthrough for optoelectronic applications. Obviously, studying the interactions between the central organic cation and the Pb-X inorganic octahedral could provide a better understanding of HOIPs. In this work, we used a first-principles theoretical study to investigate the effect of different orientations of central formamidinium cation (FA<sup>+</sup>) on the electronic and optical properties of FAPbBr<sub>3</sub> hybrid perovskite. In order to do this, the band structure (with and without spin–orbit coupling (SOC)), density of states (DOS), partial density of states (PDOS), electron density, distortion index, bond angle variance, dielectric function, and absorption spectra were computed. The findings revealed that a change in the orientation of FA<sup>+</sup> caused some disorders in the distribution of interactions, resulting in the formation of some specific energy levels in the structure. The interactions between the inorganic and organic parts in different directions create a distortion index in the bonds of the inorganic octahedral, thus leading to a change in the volume of PbBr<sub>6</sub>. This is the main reason for the variations observed in the electronic and optical properties of FAPbBr<sub>3</sub>. The obtained results can be helpful in solar-cell applications.
format	article
author	Abdullah A. Al-Kahtani Sobia Tabassum Indah Raya Ibrahim Hammoud Khlewee Supat Chupradit Afshin Davarpanah Marischa Elveny Shafaqat Ali
author_facet	Abdullah A. Al-Kahtani Sobia Tabassum Indah Raya Ibrahim Hammoud Khlewee Supat Chupradit Afshin Davarpanah Marischa Elveny Shafaqat Ali
author_sort	Abdullah A. Al-Kahtani
title	Influence of Different Rotations of Organic Formamidinium Molecule on Electronic and Optical Properties of FAPbBr<sub>3</sub> Perovskite
title_short	Influence of Different Rotations of Organic Formamidinium Molecule on Electronic and Optical Properties of FAPbBr<sub>3</sub> Perovskite
title_full	Influence of Different Rotations of Organic Formamidinium Molecule on Electronic and Optical Properties of FAPbBr<sub>3</sub> Perovskite
title_fullStr	Influence of Different Rotations of Organic Formamidinium Molecule on Electronic and Optical Properties of FAPbBr<sub>3</sub> Perovskite
title_full_unstemmed	Influence of Different Rotations of Organic Formamidinium Molecule on Electronic and Optical Properties of FAPbBr<sub>3</sub> Perovskite
title_sort	influence of different rotations of organic formamidinium molecule on electronic and optical properties of fapbbr<sub>3</sub> perovskite
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/68980e1df9894f55ac187941dae69f48
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Influence of Different Rotations of Organic Formamidinium Molecule on Electronic and Optical Properties of FAPbBr<sub>3</sub> Perovskite

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