First-principles calculations to investigate structural, electronic, elastic and optical properties of radium based cubic fluoro-perovskite materials

Muhammad Khuram Shahzad; Shoukat Hussain; Muhammad Umair Farooq; Rashid Ali Laghari; Muhammad Hamza Bilal; Sajjad Ahmad Khan; Muhammad Bilal Tahir; Adnan Khalil; Jalil Ur Rehman; Muhammad Mahmood Ali

doi:10.1016/j.heliyon.2023.e13687

First-principles calculations to investigate structural, electronic, elastic and optical properties of radium based cubic fluoro-perovskite materials

Heliyon. 2023 Feb 13;9(2):e13687. doi: 10.1016/j.heliyon.2023.e13687. eCollection 2023 Feb.

Authors

Affiliations

¹ Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan 64200, Pakistan.
² Center of Theoretical and Computational Research, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, Pakistan.
³ Institute of Physics, The Islamia University of Bahawalpur, 63100 Pakistan.
⁴ Interdisciplinary Research Center for Intelligent Manufacturing and Robotics, King Fahd University of Petroleum and Minerals, Dhahran, 31261, Saudi Arabia.
⁵ Research Center for Nanomaterials and Energy Technology, Sunway University Malaysia.
⁶ Department of Mechatronic Engineering, Atlantic Technological University Sligo, Ash Lane, F91 YW50 Sligo, Ireland.
⁷ Centre for Mathematical Modeling and Intelligent Systems for Health and Environment (MISHE), Atlantic Technological University Sligo, Ash Lane, F91 YW50 Sligo, Ireland.

Abstract

Perovskite materials play a vital role in the field of material science via experimental as well as theoretical calculations. Radium semiconductor materials are considered the backbone of medical fields. These materials are considered in high technological fields to be used as controlling the decay ability. In this study, radium-based cubic fluoro-perovskite XRaF₃ (where X = Rb and Na) are calculated using a DFT (density functional theory). These compounds are cubic nature with 221 space groups that construct on CASTEP (Cambridge-serial-total-energy-package) software with ultra-soft PPPW (pseudo-potential plane-wave) and GGA (Generalized-Gradient-approximation)-PBE (Perdew-Burke-Ernzerhof) exchange-correlation functional. The structural, optical, electronic, and mechanical properties of the compounds are calculated. According to the structural properties, NaRaF₃ and RbRaF₃ have a direct bandgap with 3.10eV and 4.187eV of NaRaF₃ and RbRaF₃, respectively. Total density of states (DOS) and partial density of states (PDOS) provide confirmation to the degree of electrons localized in distinct bands. NaRaF₃ material is semiconductors and RbRaF₃ is insulator, according to electronic results. The imaginary element dispersion of the dielectric function reveals its wide variety of energy transparency. In both compounds, the optical transitions are examined by fitting the damping ratio for the notional dielectric function scaling to the appropriate peaks. The absorption and the conductivity of NaRaF₃ compound is better than the RbRaF₃ compound which make it suitable for the solar cell applications increasing the efficiency and work function. We observed that both compounds are mechanically stable with cubic structure. The criteria for the mechanical stability of compounds are also met by the estimated elastic results. These compounds have potential application in field of solar cell and medical.

Objectives: The band gap, absorption and the conductivity are necessary conditions for potential applications. Here, literature was reviewed to check computational translational insight into the relationships between absorption and conductivity for solar cell and medical applications of novel RbRaF₃ and NaRaF₃ compounds.

Keywords: DFT Analysis; Elastic properties; Electronic properties; Optical properties; Structural properties.