Investigation of structural, optical and thermodynamic properties of FrBO3 (B = Ta, Nb) perovskites: first principles calculations

Muhammad Asif Nawaz; Salman Ahmed; Yousra; Manzoor Saltan; Sarmad M. Shaheen; Muhammad Imran; Muhammad Rafique; Tariq Masood; Adeel Ahmed

doi:10.1515/zpch-2023-0348

Article

Investigation of structural, optical and thermodynamic properties of FrBO₃ (B = Ta, Nb) perovskites: first principles calculations

Muhammad Asif Nawaz , Salman Ahmed , Yousra , Manzoor Saltan , Sarmad M. Shaheen , Muhammad Imran , Muhammad Rafique , Tariq Masood and Adeel Ahmed

Published/Copyright: December 22, 2023

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From the journal Zeitschrift für Physikalische Chemie Volume 238 Issue 3

Abstract

The utilization of inorganic cubic perovskite semiconductors has increased their prominence within industrial applications pertaining to optoelectronic and photovoltaic devices. Lead-free materials are currently receiving significant attention among many perovskite compounds, mostly due to their environmentally non-toxic nature. In the present work, the structural, optical, electronic, thermodynamic and mechanical properties of inorganic perovskites FrBO₃ (B = Ta, Nb) are discussed via generalized gradient approximation based on density functional theory. The band structure, density of states, absorption, dielectric function and reflectivity are calculated to describe electronic and optical properties of the compounds. The ground states lattice parameters are found to be 4.292 Å and 4.194 Å with direct band gap of 1.175 eV and 0.90 eV, respectively. The elastic constants and Debye temperature of FrBO₃ showed that the compounds are mechanically and thermodynamically stable. The results obtained by this study reveal that FrTaO₃ has superior absorption and conductivity making it a more suitable candidate for various optoelectronic devices.

Keywords: first-principles calculations; perovskite; electronic properties; optical properties; optoelectronics

Corresponding authors: Muhammad Asif Nawaz, Department of Physics, University of Sahiwal, Sahiwal, 57000, Pakistan, E-mail: masif@uosahiwal.edu.pk; and Adeel Ahmed, College of Materials Science and Engineering, College of Chemistry and Chemical Engineering, Qingdao University, Qingdao 266071, China, E-mail: Adeelchemist7@gmail.com

Research ethics: Not applicable.
Author contributions: All authors have accepted responsibility for the entire content of this manuscript and approved its submission.
Competing interests: Authors state no conflict of interest.
Research funding: None declared.
Data availability: Not applicable.

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Received: 2023-09-08

Accepted: 2023-11-20

Published Online: 2023-12-22

Published in Print: 2024-03-25

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Keywords for this article

first-principles calculations; perovskite; electronic properties; optical properties; optoelectronics