Influence of Different Rotations of Organic Formamidinium Molecule on Electronic and Optical Properties of FAPbBr3 Perovskite

Al-Kahtani, Abdullah A.; Tabassum, Sobia; Raya, Indah; Khlewee, Ibrahim Hammoud; Chupradit, Supat; Davarpanah, Afshin; Elveny, Marischa; Ali, Shafaqat

doi:10.3390/coatings11111341

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Influence of Different Rotations of Organic Formamidinium Molecule on Electronic and Optical Properties of FAPbBr₃ Perovskite

Abdullah A. Al-Kahtani

Sobia Tabassum

^2,*,

Indah Raya

Ibrahim Hammoud Khlewee

⁴,

Supat Chupradit

⁵

Afshin Davarpanah

⁶

Marischa Elveny

^7,*

and

Shafaqat Ali

^8,9,*

Chemistry Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia

Department of Biological Sciences, International Islamic University, H-10 Campus, Islamabad 44000, Pakistan

Departement of Chemistry, Faculty Mathematics and Natural Science, Hasanuddin University, Makassar 90245, Indonesia

⁴

Department of Prosthodontics, College of Health and Medical Technololgy, Al-Ayen University, Nasiriyah 64011, Iraq

⁵

Department of Occupational Therapy, Faculty of Associated Medical Sciences, Chiang Mai University, Chiang Mai 50200, Thailand

⁶

Department of Chemistry, Cordoba University, E41000 Cordoba, Spain

⁷

Data Science & Computational Intelligence Research Group, Universitas Sumatera Utara, Medan 20155, Indonesia

⁸

Department of Environmental Sciences and Engineering, Government College University, Allama Iqbal Road, Faisalabad 38000, Pakistan

⁹

Department of Biological Sciences and Technology, China Medical University, Taichung 40402, Taiwan

Authors to whom correspondence should be addressed.

Academic Editors: Yingyi Zhang and Alessandro Latini

Coatings 2021, 11(11), 1341; https://doi.org/10.3390/coatings11111341

Received: 28 September 2021 / Revised: 25 October 2021 / Accepted: 26 October 2021 / Published: 1 November 2021

(This article belongs to the Special Issue Strengthening, Corrosion and Protection of High Temperature Structural Materials)

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Abstract

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⁺) on the electronic and optical properties of FAPbBr₃ 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⁺ 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 PbBr₆. This is the main reason for the variations observed in the electronic and optical properties of FAPbBr₃. The obtained results can be helpful in solar-cell applications. View Full-Text

Keywords: hybrid perovskites; formamidinium; distortion index; inorganic octahedral; bond angle variance; solar cell

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MDPI and ACS Style

Al-Kahtani, A.A.; Tabassum, S.; Raya, I.; Khlewee, I.H.; Chupradit, S.; Davarpanah, A.; Elveny, M.; Ali, S. Influence of Different Rotations of Organic Formamidinium Molecule on Electronic and Optical Properties of FAPbBr₃ Perovskite. Coatings 2021, 11, 1341. https://doi.org/10.3390/coatings11111341

AMA Style

Al-Kahtani AA, Tabassum S, Raya I, Khlewee IH, Chupradit S, Davarpanah A, Elveny M, Ali S. Influence of Different Rotations of Organic Formamidinium Molecule on Electronic and Optical Properties of FAPbBr₃ Perovskite. Coatings. 2021; 11(11):1341. https://doi.org/10.3390/coatings11111341

Chicago/Turabian Style

Al-Kahtani, Abdullah A., Sobia Tabassum, Indah Raya, Ibrahim H. Khlewee, Supat Chupradit, Afshin Davarpanah, Marischa Elveny, and Shafaqat Ali. 2021. "Influence of Different Rotations of Organic Formamidinium Molecule on Electronic and Optical Properties of FAPbBr₃ Perovskite" Coatings 11, no. 11: 1341. https://doi.org/10.3390/coatings11111341

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Influence of Different Rotations of Organic Formamidinium Molecule on Electronic and Optical Properties of FAPbBr₃ Perovskite

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