First principle analysis of lead-free variant perovskites iodides for optical and thermoelectric applications

Tahani H. Flemban; Hind Althib; S. Bouzgarrou; Syed Awais Rouf; M.H. Alhossainy; A.I. Aljameel; Abeer Mera; M.G.B. Ashiq; Q. Mahmood

Journal of Materials Research and Technology (Nov 2021)

First principle analysis of lead-free variant perovskites iodides for optical and thermoelectric applications

Tahani H. Flemban,
Hind Althib,
S. Bouzgarrou,
Syed Awais Rouf,
M.H. Alhossainy,
A.I. Aljameel,
Abeer Mera,
M.G.B. Ashiq,
Q. Mahmood

Affiliations

Tahani H. Flemban: Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, Dammam, Saudi Arabia; Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, City Dammam, Saudi Arabia
Hind Althib: Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, Dammam, Saudi Arabia; Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, City Dammam, Saudi Arabia
S. Bouzgarrou: Laboratoire de Microélectronique et Instrumentation (UR 03/13-04), Faculté des Sciences de Monastir, Avenue de l'Environnement, 5000, Monastir, Tunisia; Department of Physics, College of Science, Qassim University, P.O. 64, Buraidah, Saudi Arabia
Syed Awais Rouf: Division of Science and Technology, Department of Physics, University of Education, Lahore, Pakistan; Corresponding author.
M.H. Alhossainy: Department of Physics, Faculty of Science, Taibah University, Medina, Saudi Arabia
A.I. Aljameel: Department of Physics, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadth, 11623, Saudi Arabia
Abeer Mera: Physics Department, College of Arts and Science, Prince Sattam Bin Abdulaziz University, Wadi Addawasir, 11991, Saudi Arabia; Physics Department, Faculty of Science, Kafrelsheikh University, Kafrelsheikh, 33516, Egypt
M.G.B. Ashiq: Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, Dammam, Saudi Arabia; Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, City Dammam, Saudi Arabia
Q. Mahmood: Basic and Applied Scientific Research Center, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, Dammam, Saudi Arabia; Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, City Dammam, Saudi Arabia; Corresponding author.

Journal volume & issue: Vol. 15
pp. 5165 – 5174

Abstract

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The Cesium-based variant perovskites are emerging aspirants for optoelectronic and thermoelectric applications. We have comprehensively studied and executed calculations for the analysis of optical and transport characteristics of new family of variant perovskites Cs2XI6 (X = Ti, Zr, Hf). The structural stability has been confirmed by Goldsmith tolerance factor. Energy band gap calculations revealed a direct band gap for the studied materials, that increases from 1.41 eV to 2.35 eV and 2.92 eV by the replacement of Ti by Zr and Hf. The maximum absorption is found to move from visible to ultraviolet region by replacement of Zr and Hf. This ensures their importance for solar cells. Also, the transport characteristics are evaluated for temperature 0–400 K and chemical potential from −0.15 eV to 0.25 eV. The high thermoelectric efficiency has been reported for Cs2HfI6 from the studied compounds.

Published in Journal of Materials Research and Technology

ISSN: 2238-7854 (Print); 2214-0697 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Technology: Mining engineering. Metallurgy
Website: https://www.journals.elsevier.com/journal-of-materials-research-and-technology/

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